(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C27H33ClO3 — CID 70349948

IUPAC(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(Cl)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)CCCO
InChIInChI=1S/C27H33ClO3/c1-26-16-23(17-3-6-19(28)7-4-17)25-21-10-8-20(30)15-18(21)5-9-22(25)24(26)11-13-27(26,31)12-2-14-29/h3-4,6-7,15,22-24,29,31H,2,5,8-14,16H2,1H3/t22-,23+,24-,26-,27+/m0/s1
InChIKeyOZBBBUFKIFZINT-IHSWJCKASA-N
MW441.01 g/mol
LogP5.74
Rot. Bonds4

About (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70349948) has the molecular formula C27H33ClO3 and a molecular weight of 441.01 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID70349948
Molecular FormulaC27H33ClO3
Molecular Weight441.01 g/mol
Exact Mass440.21
IUPAC Name(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(Cl)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)CCCO
InChIInChI=1S/C27H33ClO3/c1-26-16-23(17-3-6-19(28)7-4-17)25-21-10-8-20(30)15-18(21)5-9-22(25)24(26)11-13-27(26,31)12-2-14-29/h3-4,6-7,15,22-24,29,31H,2,5,8-14,16H2,1H3/t22-,23+,24-,26-,27+/m0/s1
InChIKeyOZBBBUFKIFZINT-IHSWJCKASA-N
XLogP5.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.01
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 70349948) is (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(Cl)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(O)CCCO.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is OZBBBUFKIFZINT-IHSWJCKASA-N. The full InChI is InChI=1S/C27H33ClO3/c1-26-16-23(17-3-6-19(28)7-4-17)25-21-10-8-20(30)15-18(21)5-9-22(25)24(26)11-13-27(26,31)12-2-14-29/h3-4,6-7,15,22-24,29,31H,2,5,8-14,16H2,1H3/t22-,23+,24-,26-,27+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 441.01 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(4-chlorophenyl)-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70349948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).