Np mrd loader

Record Information
Version1.0
Created at2024-03-12 16:44:04 UTC
Updated at2024-04-24 20:34:08 UTC
NP-MRD IDNP0332614
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3β, 6β)-urs-12-ene-3,6-diol
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H50O2
Average Mass442.7280 Da
Monoisotopic Mass442.38108 Da
IUPAC Name(3S,4aR,5R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,5-diol
Traditional Name(3S,4aR,5R,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,5-diol
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C
InChI Identifier
InChI=1S/C30H50O2/c1-18-11-13-27(5)15-16-29(7)20(24(27)19(18)2)9-10-22-28(6)14-12-23(32)26(3,4)25(28)21(31)17-30(22,29)8/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21-,22-,23+,24+,25+,27-,28-,29-,30-/m1/s1
InChI KeyOUOOPZLKXKPBSH-ZFPZKZBNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)18709496498@163.comChinese Academy of Medical SciencesHai-Qiang Wang2024-03-12View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)18709496498@163.comChinese Academy of Medical SciencesHai-Qiang Wang2024-03-12View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)18709496498@163.comChinese Academy of Medical SciencesHai-Qiang Wang2024-03-12View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)18709496498@163.comChinese Academy of Medical SciencesHai-Qiang Wang2024-03-12View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)18709496498@163.comChinese Academy of Medical SciencesHai-Qiang Wang2024-03-12View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)18709496498@163.comChinese Academy of Medical SciencesHai-Qiang Wang2024-03-12View Spectrum
1D_ NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)18709496498@163.comChinese Academy of Medical SciencesHai-Qiang Wang2024-03-12View Spectrum
1D_ NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)18709496498@163.comChinese Academy of Medical SciencesHai-Qiang Wang2024-03-12View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.08ChemAxon
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity133.57 m³·mol⁻¹ChemAxon
Polarizability54.59 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available