1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone

C23H29ClO2 — CID 58233822

IUPAC1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone
SMILESC=C1C=C2C(Cl)=CC3C(CC[C@@]4(C)C3CC[C@]4(O)C(C)=O)[C@@]2(C)C2CC12
InChIInChI=1S/C23H29ClO2/c1-12-9-19-20(24)11-15-16-6-8-23(26,13(2)25)21(16,3)7-5-17(15)22(19,4)18-10-14(12)18/h9,11,14-18,26H,1,5-8,10H2,2-4H3/t14?,15?,16?,17?,18?,21-,22-,23-/m0/s1
InChIKeyJTTGSVFSVMYZLQ-WVWSUGQISA-N
MW372.94 g/mol
LogP5.02
Rot. Bonds1

About 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone

1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone (PubChem CID 58233822) has the molecular formula C23H29ClO2 and a molecular weight of 372.94 g/mol. Its IUPAC name is 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone.

Molecular Properties

Compound Name1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone
PubChem CID58233822
Molecular FormulaC23H29ClO2
Molecular Weight372.94 g/mol
Exact Mass372.19
IUPAC Name1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone
SMILESC=C1C=C2C(Cl)=CC3C(CC[C@@]4(C)C3CC[C@]4(O)C(C)=O)[C@@]2(C)C2CC12
InChIInChI=1S/C23H29ClO2/c1-12-9-19-20(24)11-15-16-6-8-23(26,13(2)25)21(16,3)7-5-17(15)22(19,4)18-10-14(12)18/h9,11,14-18,26H,1,5-8,10H2,2-4H3/t14?,15?,16?,17?,18?,21-,22-,23-/m0/s1
InChIKeyJTTGSVFSVMYZLQ-WVWSUGQISA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone with MolForge

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Related Compounds

(1S,2R,3S,5S,11S,12R,15R,16R)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 154723823
(2S,3R,5R,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 126963365
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-deuteriooxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 138402776
[2-[(1S,2S,3S,5R,11R,12S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]-2-oxoethyl] acetate
CID 56633654
(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 57084919
[(2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 135292734
[(1R,2S,3S,5S,11S,12R,15S,16R)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 124917420
(1S,2S,3S,5R,11R,12S,14R,16S,17S)-16-acetyl-9-chloro-2,17-dimethyl-15-oxahexacyclo[9.8.0.02,8.03,5.012,17.014,16]nonadeca-7,9-dien-6-one
CID 11090053
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-9-chloro-15,18-dihydroxy-15-(2-hydroxyacetyl)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70537921
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 70018719
(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 70601743
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 68521617

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone?
The IUPAC name of 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone (CID 58233822) is 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone.
What is the SMILES notation for 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone?
The canonical SMILES for 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone is C=C1C=C2C(Cl)=CC3C(CC[C@@]4(C)C3CC[C@]4(O)C(C)=O)[C@@]2(C)C2CC12.
What is the InChIKey of 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone?
The InChIKey is JTTGSVFSVMYZLQ-WVWSUGQISA-N. The full InChI is InChI=1S/C23H29ClO2/c1-12-9-19-20(24)11-15-16-6-8-23(26,13(2)25)21(16,3)7-5-17(15)22(19,4)18-10-14(12)18/h9,11,14-18,26H,1,5-8,10H2,2-4H3/t14?,15?,16?,17?,18?,21-,22-,23-/m0/s1.
What are the key properties of 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone?
1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone has a molecular weight of 372.94 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone is sourced from PubChem (CID 58233822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).