[(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate

C22H27ClO3 — CID 10317318

IUPAC[(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C)CCC2C3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)C3CC[C@@]21C
InChIInChI=1S/C22H27ClO3/c1-13(24)26-22(4)10-7-17-15-12-19(23)18-11-14(25)5-8-20(18,2)16(15)6-9-21(17,22)3/h5,8,11-12,15-17H,6-7,9-10H2,1-4H3/t15?,16?,17?,20-,21-,22-/m0/s1
InChIKeyNGPSZBNFRDDJPV-PRCXIQSVSA-N
MW374.91 g/mol
LogP4.96
Rot. Bonds1

About [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate

[(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 10317318) has the molecular formula C22H27ClO3 and a molecular weight of 374.91 g/mol. Its IUPAC name is [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID10317318
Molecular FormulaC22H27ClO3
Molecular Weight374.91 g/mol
Exact Mass374.16
IUPAC Name[(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(C)CCC2C3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)C3CC[C@@]21C
InChIInChI=1S/C22H27ClO3/c1-13(24)26-22(4)10-7-17-15-12-19(23)18-11-14(25)5-8-20(18,2)16(15)6-9-21(17,22)3/h5,8,11-12,15-17H,6-7,9-10H2,1-4H3/t15?,16?,17?,20-,21-,22-/m0/s1
InChIKeyNGPSZBNFRDDJPV-PRCXIQSVSA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10135765
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
(8S,9R,10S,13S,17S)-17-acetyl-6-chloro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 129095048
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 70018719
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694
[(2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 135292734
[(1R,2S,3S,5S,11S,12R,15S,16R)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 124917420
[(3R,8S,9R,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11872706
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 3080592
[(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11890611
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7214496

Frequently Asked Questions

What is the IUPAC name of [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate (CID 10317318) is [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@]1(C)CCC2C3C=C(Cl)C4=CC(=O)C=C[C@@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is NGPSZBNFRDDJPV-PRCXIQSVSA-N. The full InChI is InChI=1S/C22H27ClO3/c1-13(24)26-22(4)10-7-17-15-12-19(23)18-11-14(25)5-8-20(18,2)16(15)6-9-21(17,22)3/h5,8,11-12,15-17H,6-7,9-10H2,1-4H3/t15?,16?,17?,20-,21-,22-/m0/s1.
What are the key properties of [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate?
[(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 374.91 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,13S,17S)-6-chloro-10,13,17-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 10317318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).