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

C34H39F3N2O3 — CID 87605767

IUPAC1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(C)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIInChI=1S/C34H39F3N2O3/c1-21-18-28-30-10-11-33(22(2)40,12-13-34(35,36)37)32(30,3)20-29(31(28)26-9-6-24(38-41)19-27(21)26)23-4-7-25(8-5-23)39-14-16-42-17-15-39/h4-5,7-8,19,21,28-30,41H,6,9-11,14-18,20H2,1-3H3/t21?,28-,29+,30-,32-,33-/m0/s1
InChIKeyKLXITCYAYHVIGV-QDANPBFKSA-N
MW580.69 g/mol
LogP7.07
Rot. Bonds3

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

1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 87605767) has the molecular formula C34H39F3N2O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID87605767
Molecular FormulaC34H39F3N2O3
Molecular Weight580.69 g/mol
Exact Mass580.29
IUPAC Name1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(C)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIInChI=1S/C34H39F3N2O3/c1-21-18-28-30-10-11-33(22(2)40,12-13-34(35,36)37)32(30,3)20-29(31(28)26-9-6-24(38-41)19-27(21)26)23-4-7-25(8-5-23)39-14-16-42-17-15-39/h4-5,7-8,19,21,28-30,41H,6,9-11,14-18,20H2,1-3H3/t21?,28-,29+,30-,32-,33-/m0/s1
InChIKeyKLXITCYAYHVIGV-QDANPBFKSA-N
XLogP7.07
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 87605767) is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CC(C)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C.
What is the InChIKey of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is KLXITCYAYHVIGV-QDANPBFKSA-N. The full InChI is InChI=1S/C34H39F3N2O3/c1-21-18-28-30-10-11-33(22(2)40,12-13-34(35,36)37)32(30,3)20-29(31(28)26-9-6-24(38-41)19-27(21)26)23-4-7-25(8-5-23)39-14-16-42-17-15-39/h4-5,7-8,19,21,28-30,41H,6,9-11,14-18,20H2,1-3H3/t21?,28-,29+,30-,32-,33-/m0/s1.
What are the key properties of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 580.69 g/mol, XLogP of 7.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-morpholin-4-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 87605767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).