[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate

C22H31ClO4 — CID 22869894

IUPAC[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](OC=O)C[C@]12C
InChIInChI=1S/C22H31ClO4/c1-13(25)16-6-7-17-18-5-4-14-10-15(26)8-9-21(14,3)22(18,23)19(27-12-24)11-20(16,17)2/h12,14,16-19H,4-11H2,1-3H3/t14?,16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyQSAQJPDXIPEWHH-XQMIOSBJSA-N
MW394.94 g/mol
LogP4.32
Rot. Bonds3

About [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate

[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate (PubChem CID 22869894) has the molecular formula C22H31ClO4 and a molecular weight of 394.94 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate.

Molecular Properties

Compound Name[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate
PubChem CID22869894
Molecular FormulaC22H31ClO4
Molecular Weight394.94 g/mol
Exact Mass394.19
IUPAC Name[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](OC=O)C[C@]12C
InChIInChI=1S/C22H31ClO4/c1-13(25)16-6-7-17-18-5-4-14-10-15(26)8-9-21(14,3)22(18,23)19(27-12-24)11-20(16,17)2/h12,14,16-19H,4-11H2,1-3H3/t14?,16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyQSAQJPDXIPEWHH-XQMIOSBJSA-N
XLogP4.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate with MolForge

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Related Compounds

(5S,10S,11R,13S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146293030
[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355493
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
[2-[(5R,8S,9R,10S,13S,14S,17S)-9-fluoro-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355261
(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 163483092
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9,11-dichloro-17-(2-chloroacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12848867
17-acetyl-13-(dihydroxymethyl)-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154517428
(5R,8S,9S,10S,13S,14S,17S)-17-acetyl-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157452822
[2-[(8S,9S,10S,13S,14S,17S)-11-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70355711
(1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one
CID 154297475
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate?
The IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate (CID 22869894) is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate.
What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate?
The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](OC=O)C[C@]12C.
What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate?
The InChIKey is QSAQJPDXIPEWHH-XQMIOSBJSA-N. The full InChI is InChI=1S/C22H31ClO4/c1-13(25)16-6-7-17-18-5-4-14-10-15(26)8-9-21(14,3)22(18,23)19(27-12-24)11-20(16,17)2/h12,14,16-19H,4-11H2,1-3H3/t14?,16-,17+,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate?
[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate has a molecular weight of 394.94 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-9-chloro-10,13-dimethyl-3-oxo-2,4,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] formate is sourced from PubChem (CID 22869894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).