[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate

C28H39ClO7 — CID 70626700

IUPAC[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)C(C)C[C@H]2[C@@H]3C(Cl)CC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C28H39ClO7/c1-14(2)25(34)36-28(22(33)13-35-16(4)30)15(3)9-19-23-20(29)11-17-10-18(31)7-8-26(17,5)24(23)21(32)12-27(19,28)6/h10,14-15,19-21,23-24,32H,7-9,11-13H2,1-6H3/t15?,19-,20?,21?,23+,24-,26-,27-,28-/m0/s1
InChIKeyIBTLBGDUWMSXFS-WRTOBVRESA-N
MW523.07 g/mol
LogP4.02
Rot. Bonds5

About [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate

[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate (PubChem CID 70626700) has the molecular formula C28H39ClO7 and a molecular weight of 523.07 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
PubChem CID70626700
Molecular FormulaC28H39ClO7
Molecular Weight523.07 g/mol
Exact Mass522.24
IUPAC Name[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)C(C)C[C@H]2[C@@H]3C(Cl)CC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C28H39ClO7/c1-14(2)25(34)36-28(22(33)13-35-16(4)30)15(3)9-19-23-20(29)11-17-10-18(31)7-8-26(17,5)24(23)21(32)12-27(19,28)6/h10,14-15,19-21,23-24,32H,7-9,11-13H2,1-6H3/t15?,19-,20?,21?,23+,24-,26-,27-,28-/m0/s1
InChIKeyIBTLBGDUWMSXFS-WRTOBVRESA-N
XLogP4.02
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.07
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate with MolForge

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Related Compounds

[2-[(7R,8S,9S,10R,11S,13S,14S,16S,17S)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22802062
[(8S,9S,10R,13S,14S,17R)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70626735
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 22802000
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 22802002
[(8S,9S,10R,13S,14S,17R)-7-chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70625934
[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70615721
[2-[(7R,8S,9S,10S,11S,13S,14S,16R,17R)-2-bromo-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 76970584
[2-[(3Z,7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11-hydroxy-3-hydroxyimino-10,13,16-trimethyl-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 59810272
[2-[(1S,2R,12R,13S,14S,16R,18S,20S)-12-chloro-6-[(4-ethylphenyl)methyl]-20-hydroxy-2,16,18-trimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-oxoethyl] propanoate
CID 89220051
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
CID 138481794

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate (CID 70626700) is [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate is CC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)C(C)C[C@H]2[C@@H]3C(Cl)CC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?
The InChIKey is IBTLBGDUWMSXFS-WRTOBVRESA-N. The full InChI is InChI=1S/C28H39ClO7/c1-14(2)25(34)36-28(22(33)13-35-16(4)30)15(3)9-19-23-20(29)11-17-10-18(31)7-8-26(17,5)24(23)21(32)12-27(19,28)6/h10,14-15,19-21,23-24,32H,7-9,11-13H2,1-6H3/t15?,19-,20?,21?,23+,24-,26-,27-,28-/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?
[(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate has a molecular weight of 523.07 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-17-(2-acetyloxyacetyl)-7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate is sourced from PubChem (CID 70626700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).