(3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-yl acetate

• ChemBase ID: 304262
• Molecular Formular: C34H54O4
• Molecular Mass: 526.79016
• Monoisotopic Mass: 526.40221021
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@](CC2)(C)CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CC[C@@H](C3(C)C)OC(=O)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@H]2[C@@](C1)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C)C
• InChI: InChI=1S/C34H54O4/c1-21(35)37-28-15-18-33(8)24-11-13-27-32(7,20-23(24)10-12-25(33)30(28,3)4)17-14-26-31(5,6)29(38-22(2)36)16-19-34(26,27)9/h10,24-29H,11-20H2,1-9H3/t24-,25-,26-,27-,28-,29-,32-,33+,34-/m0/s1
• InChIKey: BTPGAEAWTQOUIO-CXEBUEIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-1(23)-en-8-yl acetate
• IUPAC Traditional name: (3S,6R,8S,11R,12S,15S,16R,19S,21R)-19-(acetyloxy)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.0^3,^1^2.0^6,^1^1.0^1^6,^2^1]tricos-1(23)-en-8-yl acetate
• Synonyms: NPD; Serratenediol diacetate

Database IDs

• CAS Number: 27832-84-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.199102
• LogD (pH = 7.4): 7.199102
• Log P: 7.199102
• Molar Refractivity: 151.8517 cm^3
• Polarizability: 60.99655 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder