[2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate

C26H35ClO5 — CID 56605655

IUPAC[2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate
SMILESCC(O)C(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H35ClO5/c1-14(15(2)28)24(31)32-13-23(30)20-6-5-18-17-12-22(27)21-11-16(29)7-9-26(21,4)19(17)8-10-25(18,20)3/h7,9,11,14-15,17-20,22,28H,5-6,8,10,12-13H2,1-4H3/t14?,15?,17-,18-,19-,20+,22-,25-,26+/m0/s1
InChIKeyKPWHKJVPMOSZID-ORHCYNAWSA-N
MW463.01 g/mol
LogP4.26
Rot. Bonds5

About [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate

[2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate (PubChem CID 56605655) has the molecular formula C26H35ClO5 and a molecular weight of 463.01 g/mol. Its IUPAC name is [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate
PubChem CID56605655
Molecular FormulaC26H35ClO5
Molecular Weight463.01 g/mol
Exact Mass462.22
IUPAC Name[2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate
SMILESCC(O)C(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H35ClO5/c1-14(15(2)28)24(31)32-13-23(30)20-6-5-18-17-12-22(27)21-11-16(29)7-9-26(21,4)19(17)8-10-25(18,20)3/h7,9,11,14-15,17-20,22,28H,5-6,8,10,12-13H2,1-4H3/t14?,15?,17-,18-,19-,20+,22-,25-,26+/m0/s1
InChIKeyKPWHKJVPMOSZID-ORHCYNAWSA-N
XLogP4.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate 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

(6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154427627
(6S,10R,13S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10248120
(8S,9S,10R,13S,14S,17S)-17-(2-methoxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154418097
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] 2-methylpropanoate
CID 141078510
[2-[(6S,8S,9S,10R,11S,13S,14S,16R,17S)-6-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70518265
(6S,8R,9S,10R,13S,14S,17S)-17-hydroxy-6-(methoxymethyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59331906
[2-oxo-2-[(6S,8S,9S,10R,13S,14S,17S)-6,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 3-hydroxypentanoate
CID 154478344
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl] propanoate
CID 163670579
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031
10,13-dimethyl-17-(2-pyridin-3-yloxyacetyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143830247
17-acetyl-6-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 53461852

Frequently Asked Questions

What is the IUPAC name of [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate?
The IUPAC name of [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate (CID 56605655) is [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate.
What is the SMILES notation for [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate?
The canonical SMILES for [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate is CC(O)C(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate?
The InChIKey is KPWHKJVPMOSZID-ORHCYNAWSA-N. The full InChI is InChI=1S/C26H35ClO5/c1-14(15(2)28)24(31)32-13-23(30)20-6-5-18-17-12-22(27)21-11-16(29)7-9-26(21,4)19(17)8-10-25(18,20)3/h7,9,11,14-15,17-20,22,28H,5-6,8,10,12-13H2,1-4H3/t14?,15?,17-,18-,19-,20+,22-,25-,26+/m0/s1.
What are the key properties of [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate?
[2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate has a molecular weight of 463.01 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6S,8S,9S,10R,13S,14S,17S)-6-chloro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 56605655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).