[(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate

C25H29ClO5 — CID 57148822

IUPAC[(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1CC3
InChIInChI=1S/C25H29ClO5/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h8,10,12,18H,4-7,9,11,13-14H2,1-3H3/t18-,23-,24-,25-/m0/s1
InChIKeyYSDRMNULDMEPSI-MGKKLRQFSA-N
MW444.96 g/mol
LogP4.43
Rot. Bonds5

About [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate

[(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 57148822) has the molecular formula C25H29ClO5 and a molecular weight of 444.96 g/mol. Its IUPAC name is [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

Compound Name[(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate
PubChem CID57148822
Molecular FormulaC25H29ClO5
Molecular Weight444.96 g/mol
Exact Mass444.17
IUPAC Name[(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate
SMILESCCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1CC3
InChIInChI=1S/C25H29ClO5/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h8,10,12,18H,4-7,9,11,13-14H2,1-3H3/t18-,23-,24-,25-/m0/s1
InChIKeyYSDRMNULDMEPSI-MGKKLRQFSA-N
XLogP4.43
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(10S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70565211
[(10S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 88764152
[(1S,2S,8S,10S,11S,14R,15S,17S)-14-(2-chloroacetyl)-8-fluoro-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] butanoate
CID 57261706
[(10S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88763473
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-6,10,13-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 88714572
[(9R,10S,11S,13S,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 140563310
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88801743
[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-[2-(2-phenylacetyl)oxyacetyl]-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 20747206
[(8S,9R,10S,13S,14S,16R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565412
[(8S,9R,10S,13S,14S,16R,17S)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 99565413
[17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 2792
[(9R,17R)-17-(2-chloroacetyl)-9-fluoro-10,13,16-trimethyl-3,11-dioxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 24871310

Frequently Asked Questions

What is the IUPAC name of [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The IUPAC name of [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate (CID 57148822) is [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate.
What is the SMILES notation for [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The canonical SMILES for [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1CC3.
What is the InChIKey of [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate?
The InChIKey is YSDRMNULDMEPSI-MGKKLRQFSA-N. The full InChI is InChI=1S/C25H29ClO5/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h8,10,12,18H,4-7,9,11,13-14H2,1-3H3/t18-,23-,24-,25-/m0/s1.
What are the key properties of [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate?
[(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 444.96 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 57148822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).