(1S,3R,7S,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

• ChemBase ID: 305724
• Molecular Formular: C30H48O
• Molecular Mass: 424.70152
• Monoisotopic Mass: 424.37051616
• SMILES: C1C(=O)[C@H]([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CC[C@@H](C(=C)C)C)C)C)C3)C
• Canonical SMILES: CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)[C@H]2C)C)C)C
• InChI: InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-24,26H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,26-,27+,28-,29+,30-/m0/s1
• InChIKey: RCXORQWZHHYMBR-WMHPZHBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,7S,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-one
• IUPAC Traditional name: (1S,3R,7S,8S,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-one
• Synonyms: 31-Norcyclolaudenone; Cyclomusalenone

Database IDs

• CAS Number: 30452-60-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.9001284
• LogD (pH = 7.4): 7.9001284
• Log P: 7.9001284
• Molar Refractivity: 130.186 cm^3
• Polarizability: 52.226444 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder