(8S,9R,10S,13S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(3-oxopentanoyl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate|(1R,2S,10S,14R,15S)-1-fl...

基本信息

化学结构

分子式

C₂₈H₃₇FO₆

分子量

488.5881832

精确质量

488.25741712

电荷

InChI

InChI=1S/C28H37FO6/c1-6-18(30)14-22(32)28(35-24(34)7-2)16(3)12-21-20-9-8-17-13-19(31)10-11-25(17,4)27(20,29)23(33)15-26(21,28)5/h10-11,13,16,20-21,23,33H,6-9,12,14-15H2,1-5H3/t16?,20-,21?,23?,25-,26-,27-,28-/m0/s1

InChIKey

OZDRZGPTHDUNEK-ABAYJXGCSA-N

Canonic Smiles

CCC(=O)O[C@@]1(C(C)CC2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CC(=O)CC

Isomeric Smiles

[C@]12([C@@](C(=O)CC(=O)CC)(C(CC1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)C)OC(=O)CC)C

计算属性

JChem

Acid pKa

7.701217

质子受体

质子供体

LogD (pH = 5.5)

4.560147

LogD (pH = 7.4)

4.386982

Log P

4.5628686

摩尔折射率

129.0912

极化性

50.254017

极化表面积

97.74

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

(8S,9R,10S,13S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(3-oxopentanoyl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propionate

IUPAC传统名

(1R,2S,10S,14R,15S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(3-oxopentanoyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl propanoate

IUPAC标准名

(1R,2S,10S,14R,15S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(3-oxopentanoyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl propanoate

名称和标识

数据登录号

PubChem SID

162108082

PubChem CID

16394621

数据登录号

化合物性质