(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编号: 305724
• 分子式: C30H48O
• 平均质量: 424.70152
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: 31-Norcyclolaudenone; Cyclomusalenone

登记号

• CAS号: 30452-60-9

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.9001284
• LogD (pH = 7.4): 7.9001284
• Log P: 7.9001284
• 摩尔折射率: 130.186 cm^3
• 极化性: 52.226444 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder