(1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,16-diol

• ChemBase ID: 126756
• Molecular Formular: C31H52O4
• Molecular Mass: 488.74218
• Monoisotopic Mass: 488.38656014
• SMILES: C[C@H](C/C=C/C(O)(C)C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](OC)C=C4C(C)(C)[C@@H](O)CC[C@H]4[C@]3(C)C[C@@H](O)[C@]12C
• Canonical SMILES: CO[C@H]1C=C2[C@H]([C@]3([C@@H]1[C@]1(C)CC[C@@H]([C@]1([C@@H](C3)O)C)[C@@H](C/C=C/C(O)(C)C)C)C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C31H52O4/c1-19(11-10-15-27(2,3)34)20-14-16-30(7)26-23(35-9)17-22-21(12-13-24(32)28(22,4)5)29(26,6)18-25(33)31(20,30)8/h10,15,17,19-21,23-26,32-34H,11-14,16,18H2,1-9H3/t19-,20-,21-,23+,24+,25-,26-,29+,30+,31+/m1/s1
• InChIKey: OSNWCRUHKQXEMA-PSBGTVFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,16-diol
• IUPAC Traditional name: (1S,2S,5S,9S,10R,11S,14R,15R,16R)-14-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-9-methoxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,16-diol
• Synonyms: 7β-Methoxycucurbita-(5,23E)-diene-3β,12β,25-triol; (3β,7β,9β,10α,12β,23E)-7-methoxy-4,4,9,14-tetramethyl-19-norcholesta-5,23-diene-3,12,23-triol; Cucurbalsaminol B

Database IDs

• CAS Number: 1189131-55-2
• PubChem SID: 162221084
• PubChem CID: 44607451
• Chemspider ID: 25991420
• Wikipedia Title: Cucurbalsaminol_B

CALCULATED PROPERTIES

• Acid pKa: 17.781317
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.7382383
• LogD (pH = 7.4): 4.738239
• Log P: 4.738239
• Molar Refractivity: 144.4652 cm^3
• Polarizability: 56.98122 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true