1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

C35H41F3N2O2 — CID 87605574

IUPAC1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESCCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(C)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
InChIInChI=1S/C35H41F3N2O2/c1-4-31(41)34(15-16-35(36,37)38)14-13-30-28-19-22(2)27-20-24(39-42)9-12-26(27)32(28)29(21-33(30,34)3)23-7-10-25(11-8-23)40-17-5-6-18-40/h7-8,10-11,20,22,28-30,42H,4-6,9,12-14,17-19,21H2,1-3H3/t22?,28-,29+,30-,33-,34-/m0/s1
InChIKeyIQCYWBGOXMQYIQ-QDIMLXLUSA-N
MW578.72 g/mol
LogP8.22
Rot. Bonds4

About 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (PubChem CID 87605574) has the molecular formula C35H41F3N2O2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.

Molecular Properties

Compound Name1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
PubChem CID87605574
Molecular FormulaC35H41F3N2O2
Molecular Weight578.72 g/mol
Exact Mass578.31
IUPAC Name1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
SMILESCCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(C)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
InChIInChI=1S/C35H41F3N2O2/c1-4-31(41)34(15-16-35(36,37)38)14-13-30-28-19-22(2)27-20-24(39-42)9-12-26(27)32(28)29(21-33(30,34)3)23-7-10-25(11-8-23)40-17-5-6-18-40/h7-8,10-11,20,22,28-30,42H,4-6,9,12-14,17-19,21H2,1-3H3/t22?,28-,29+,30-,33-,34-/m0/s1
InChIKeyIQCYWBGOXMQYIQ-QDIMLXLUSA-N
XLogP8.22
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
The IUPAC name of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (CID 87605574) is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.
What is the SMILES notation for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
The canonical SMILES for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is CCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(C)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C.
What is the InChIKey of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
The InChIKey is IQCYWBGOXMQYIQ-QDIMLXLUSA-N. The full InChI is InChI=1S/C35H41F3N2O2/c1-4-31(41)34(15-16-35(36,37)38)14-13-30-28-19-22(2)27-20-24(39-42)9-12-26(27)32(28)29(21-33(30,34)3)23-7-10-25(11-8-23)40-17-5-6-18-40/h7-8,10-11,20,22,28-30,42H,4-6,9,12-14,17-19,21H2,1-3H3/t22?,28-,29+,30-,33-,34-/m0/s1.
What are the key properties of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?
1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one has a molecular weight of 578.72 g/mol, XLogP of 8.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is sourced from PubChem (CID 87605574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).