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

C27H31NO3 — CID 59360048

IUPAC(8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(N)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCO
InChIInChI=1S/C27H31NO3/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,5,8-11,13-14,16,28H2,1H3/t22-,23+,24-,26-,27-/m0/s1
InChIKeyIHPVVQVNMONZIT-YEEPMTPTSA-N
MW417.55 g/mol
LogP3.90
Rot. Bonds1

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

(8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 59360048) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-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-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID59360048
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](c3ccc(N)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCO
InChIInChI=1S/C27H31NO3/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,5,8-11,13-14,16,28H2,1H3/t22-,23+,24-,26-,27-/m0/s1
InChIKeyIHPVVQVNMONZIT-YEEPMTPTSA-N
XLogP3.90
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-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-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 59360048) is (8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-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-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-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-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](c3ccc(N)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C#CCO.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IHPVVQVNMONZIT-YEEPMTPTSA-N. The full InChI is InChI=1S/C27H31NO3/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,5,8-11,13-14,16,28H2,1H3/t22-,23+,24-,26-,27-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 417.55 g/mol, XLogP of 3.90, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(4-aminophenyl)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 59360048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).