NP-MRD: Showing NP-Card for (3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol (NP0323490)

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Record Information

Version

2.0

Created at

2022-09-12 02:56:57 UTC

Updated at

2022-09-12 02:56:58 UTC

NP-MRD ID

NP0323490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol

Description

Siphonellinol D belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol is found in Callyspongia siphonella. (3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol was first documented in 2009 (PMID: 19534474). Based on a literature review a small amount of articles have been published on Siphonellinol D (PMID: 25874923) (PMID: 20696137) (PMID: 29729401).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122204562D          

 34 36  0  0  1  0            999 V2000
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  7 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122204562D          

 34 36  0  0  1  0            999 V2000
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    1.9206   -1.5316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3328   -0.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    3.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9206    3.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
  9 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0323490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@]1(C)[C@H](O)CCC(C)=C1CC[C@@H]1[C@](C)(O)CC[C@@H]2OC(C)(C)[C@@H](O)CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O4/c1-20(2)10-9-17-28(6)22(21(3)11-14-25(28)32)12-13-23-29(7)18-15-24(31)27(4,5)34-26(29)16-19-30(23,8)33/h10,23-26,31-33H,9,11-19H2,1-8H3/t23-,24-,25+,26-,28-,29-,30+/m0/s1

> <INCHI_KEY>
QNKHJWWGRVWAAY-ZBSBVWBTSA-N

> <FORMULA>
C30H52O4

> <MOLECULAR_WEIGHT>
476.742

> <EXACT_MASS>
476.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
57.84882184734969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5aS,6S,7R,9aS)-6-{2-[(5R,6S)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepine-3,7-diol

> <JCHEM_LOGP>
5.307933541999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.834534195021728

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.939782837662356

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7116843869427488

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
141.39079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5aS,6S,7R,9aS)-6-{2-[(5R,6S)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepine-3,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.241   5.251   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.758   4.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.748   6.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.285   3.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.295   2.356   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.778   2.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.251   4.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.768   4.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.918   3.301   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.918   1.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.251   0.991   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.251  -0.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.585  -1.319   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.470   0.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.789  -0.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.291  -0.702   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.959  -2.089   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.499  -2.089   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.291  -3.477   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.792  -3.819   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.291  -5.017   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.789  -3.819   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.585  -2.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.251  -3.629   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.918  -2.859   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.918  -1.319   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.621  -1.265   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.102  -0.013   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.416   4.071   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.750   3.301   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.416   5.611   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.918   6.381   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.251   5.611   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.585   6.381   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   33                                             
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   15   23                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   13   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   12   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    9   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    7   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₄

Average Mass

476.7420 Da

Monoisotopic Mass

476.38656 Da

IUPAC Name

(3S,5aS,6S,7R,9aS)-6-{2-[(5R,6S)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-decahydro-1-benzoxepine-3,7-diol

Traditional Name

(3S,5aS,6S,7R,9aS)-6-{2-[(5R,6S)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepine-3,7-diol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@]1(C)[C@H](O)CCC(C)=C1CC[C@@H]1[C@](C)(O)CC[C@@H]2OC(C)(C)[C@@H](O)CC[C@@]12C

InChI Identifier

InChI=1S/C30H52O4/c1-20(2)10-9-17-28(6)22(21(3)11-14-25(28)32)12-13-23-29(7)18-15-24(31)27(4,5)34-26(29)16-19-30(23,8)33/h10,23-26,31-33H,9,11-19H2,1-8H3/t23-,24-,25+,26-,28-,29-,30+/m0/s1

InChI Key

QNKHJWWGRVWAAY-ZBSBVWBTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Callyspongia siphonella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxepane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.31	ChemAxon
pKa (Strongest Acidic)	13.94	ChemAxon
pKa (Strongest Basic)	-0.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.39 m³·mol⁻¹	ChemAxon
Polarizability	57.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048126

Chemspider ID

24628865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44234956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang Y, Zhang YK, Wang YJ, Vispute SG, Jain S, Chen Y, Li J, Youssef DT, El Sayed KA, Chen ZS: Esters of the marine-derived triterpene sipholenol A reverse P-GP-mediated drug resistance. Mar Drugs. 2015 Apr 14;13(4):2267-86. doi: 10.3390/md13042267. [PubMed:25874923 ]
Abraham I, Jain S, Wu CP, Khanfar MA, Kuang Y, Dai CL, Shi Z, Chen X, Fu L, Ambudkar SV, El Sayed K, Chen ZS: Marine sponge-derived sipholane triterpenoids reverse P-glycoprotein (ABCB1)-mediated multidrug resistance in cancer cells. Biochem Pharmacol. 2010 Nov 15;80(10):1497-506. doi: 10.1016/j.bcp.2010.08.001. Epub 2010 Aug 7. [PubMed:20696137 ]
Jain S, Abraham I, Carvalho P, Kuang YH, Shaala LA, Youssef DT, Avery MA, Chen ZS, El Sayed KA: Sipholane triterpenoids: chemistry, reversal of ABCB1/P-glycoprotein-mediated multidrug resistance, and pharmacophore modeling. J Nat Prod. 2009 Jul;72(7):1291-8. doi: 10.1021/np900091y. [PubMed:19534474 ]
El-Beih AA, El-Desoky AH, Al-Hammady MA, Elshamy AI, Hegazy MF, Kato H, Tsukamoto S: New inhibitors of RANKL-induced Osteoclastogenesis from the marine sponge Siphonochalina siphonella. Fitoterapia. 2018 Jul;128:43-49. doi: 10.1016/j.fitote.2018.05.001. Epub 2018 May 3. [PubMed:29729401 ]
LOTUS database [Link]

Showing NP-Card for (3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol (NP0323490)

MOL for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D MOL for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D SDF for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D-SDF for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

PDB for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D PDB for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

SMILES for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

INCHI for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

Structure for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)

3D Structure for NP0323490 ((3s,5as,6s,7r,9as)-6-{2-[(5r,6s)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-en-1-yl)cyclohex-1-en-1-yl]ethyl}-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepine-3,7-diol)