(1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 126021
• Molecular Formular: C31H52O4
• Molecular Mass: 488.74218
• Monoisotopic Mass: 488.38656014
• SMILES: C[C@H](C[C@@H](O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](OC)C=C4[C@@](C)(CO)[C@@H](O)CC[C@H]4[C@]3(C)CC[C@]12C
• Canonical SMILES: CO[C@H]1C=C2[C@H]([C@]3([C@@H]1[C@]1(C)CC[C@@H]([C@]1(CC3)C)[C@@H](C[C@H](C=C(C)C)O)C)C)CC[C@@H]([C@]2(C)CO)O
• InChI: InChI=1S/C31H52O4/c1-19(2)15-21(33)16-20(3)22-11-12-31(7)27-25(35-8)17-24-23(9-10-26(34)29(24,5)18-32)28(27,4)13-14-30(22,31)6/h15,17,20-23,25-27,32-34H,9-14,16,18H2,1-8H3/t20-,21+,22-,23-,25+,26+,27-,28+,29-,30-,31+/m1/s1
• InChIKey: XIQPIAMRFKEZPL-IQOYCCEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,6S,9S,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: balsaminol B
• Synonyms: 7β-Methoxycucurbita-5,24-diene-3β,23(R),29-triol; (3β,4β,7β,9β,10α,23R)-4-(Hydroxymethyl)-7-methoxy-4,9,14-trimethyl-19-norcholesta-5,24-diene-3,23-diol; Balsaminol B

Database IDs

• CAS Number: 1189131-53-0
• PubChem SID: 162220364
• PubChem CID: 44607277
• CHEMBL: 1078437
• Chemspider ID: 24676126
• Wikipedia Title: Balsaminol_B

CALCULATED PROPERTIES

• Acid pKa: 14.435981
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.7290173
• LogD (pH = 7.4): 4.7290173
• Log P: 4.7290173
• Molar Refractivity: 144.2912 cm^3
• Polarizability: 56.98122 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true