2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

C23H37ClO3 — CID 154182423

IUPAC2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(O)CC[C@H]2[C@@H]3CCC4C(Cl)CCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H37ClO3/c1-15(25)27-14-13-23(26)12-9-18-16-6-7-19-20(24)5-4-10-21(19,2)17(16)8-11-22(18,23)3/h16-20,26H,4-14H2,1-3H3/t16-,17+,18+,19?,20?,21-,22+,23+/m1/s1
InChIKeyRRGBOGZFPOJCEC-XAQLXDLTSA-N
MW397.00 g/mol
LogP5.32
Rot. Bonds3

About 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate

2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (PubChem CID 154182423) has the molecular formula C23H37ClO3 and a molecular weight of 397.00 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
PubChem CID154182423
Molecular FormulaC23H37ClO3
Molecular Weight397.00 g/mol
Exact Mass396.24
IUPAC Name2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(O)CC[C@H]2[C@@H]3CCC4C(Cl)CCC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H37ClO3/c1-15(25)27-14-13-23(26)12-9-18-16-6-7-19-20(24)5-4-10-21(19,2)17(16)8-11-22(18,23)3/h16-20,26H,4-14H2,1-3H3/t16-,17+,18+,19?,20?,21-,22+,23+/m1/s1
InChIKeyRRGBOGZFPOJCEC-XAQLXDLTSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.00
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate with MolForge

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Related Compounds

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CID 57200322
2-[(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
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CID 154161292
[2-acetyloxy-2-(17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl] acetate
CID 4168202
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3-[(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl propanoate
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[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
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2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
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3-[(8R,9S,10R,13S,14S,17S)-3,6,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
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CID 141124643
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-propylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
CID 7076163

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The IUPAC name of 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate (CID 154182423) is 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate.
What is the SMILES notation for 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The canonical SMILES for 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is CC(=O)OCC[C@@]1(O)CC[C@H]2[C@@H]3CCC4C(Cl)CCC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
The InChIKey is RRGBOGZFPOJCEC-XAQLXDLTSA-N. The full InChI is InChI=1S/C23H37ClO3/c1-15(25)27-14-13-23(26)12-9-18-16-6-7-19-20(24)5-4-10-21(19,2)17(16)8-11-22(18,23)3/h16-20,26H,4-14H2,1-3H3/t16-,17+,18+,19?,20?,21-,22+,23+/m1/s1.
What are the key properties of 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate?
2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate has a molecular weight of 397.00 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl acetate is sourced from PubChem (CID 154182423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).