(7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one

C19H21ClO2 — CID 11609389

IUPAC(7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
SMILESC[C@]12CCC3c4cc(Cl)c(O)cc4CCC3C13CC3CC2=O
InChIInChI=1S/C19H21ClO2/c1-18-5-4-12-13-8-15(20)16(21)6-10(13)2-3-14(12)19(18)9-11(19)7-17(18)22/h6,8,11-12,14,21H,2-5,7,9H2,1H3/t11?,12?,14?,18-,19?/m1/s1
InChIKeyRAMQRHOXZATOEL-IFWIUCFVSA-N
MW316.83 g/mol
LogP4.47
Rot. Bonds

About (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one

(7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one (PubChem CID 11609389) has the molecular formula C19H21ClO2 and a molecular weight of 316.83 g/mol. Its IUPAC name is (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one.

Molecular Properties

Compound Name(7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
PubChem CID11609389
Molecular FormulaC19H21ClO2
Molecular Weight316.83 g/mol
Exact Mass316.12
IUPAC Name(7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
SMILESC[C@]12CCC3c4cc(Cl)c(O)cc4CCC3C13CC3CC2=O
InChIInChI=1S/C19H21ClO2/c1-18-5-4-12-13-8-15(20)16(21)6-10(13)2-3-14(12)19(18)9-11(19)7-17(18)22/h6,8,11-12,14,21H,2-5,7,9H2,1H3/t11?,12?,14?,18-,19?/m1/s1
InChIKeyRAMQRHOXZATOEL-IFWIUCFVSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,4S,7S,10S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one
CID 11580518
[(1R,2S,4S,7S,10S)-7-methyl-6-oxo-14-pentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11(16),12,14-trienyl] N-methylsulfamate
CID 70305262
(8R,9S,13S,14S,16R)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11716781
(1'R,2'R,6'S,9'S,12'S)-16'-methoxy-9'-methylspiro[1,3-dithiolane-2,4'-pentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-triene]-8'-one
CID 10573854
(1R,2R,7R,10S,13S)-17-methoxy-10-methylpentacyclo[11.8.0.02,7.02,10.014,19]henicosa-4,14(19),15,17-tetraen-9-one
CID 10806806
(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293
(8R,9S,13S,14S,16R)-2-chloro-13-ethyl-16-fluoro-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11580851
(8R,9S,13S,14S)-2-dimethylarsanyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87793404
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(13S)-3-hydroxy-13-methyl-2-(3-methyl-3-bicyclo[3.3.1]nonanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 143147661
(13S)-2-(1-adamantyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 10222912
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878

Frequently Asked Questions

What is the IUPAC name of (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one?
The IUPAC name of (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one (CID 11609389) is (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one.
What is the SMILES notation for (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one?
The canonical SMILES for (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one is C[C@]12CCC3c4cc(Cl)c(O)cc4CCC3C13CC3CC2=O.
What is the InChIKey of (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one?
The InChIKey is RAMQRHOXZATOEL-IFWIUCFVSA-N. The full InChI is InChI=1S/C19H21ClO2/c1-18-5-4-12-13-8-15(20)16(21)6-10(13)2-3-14(12)19(18)9-11(19)7-17(18)22/h6,8,11-12,14,21H,2-5,7,9H2,1H3/t11?,12?,14?,18-,19?/m1/s1.
What are the key properties of (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one?
(7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one has a molecular weight of 316.83 g/mol, XLogP of 4.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-13-chloro-14-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-11,13,15-trien-6-one is sourced from PubChem (CID 11609389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).