1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone

C35H44N2O3 — CID 87605526

IUPAC1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
SMILESCC#C[C@]1(C(=O)COC)CC[C@H]2[C@@H]3CCC4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@@]21C
InChIInChI=1S/C35H44N2O3/c1-4-17-35(32(38)23-40-3)18-16-31-29-14-10-25-21-26(36-39)11-15-28(25)33(29)30(22-34(31,35)2)24-8-12-27(13-9-24)37-19-6-5-7-20-37/h8-9,12-13,21,29-31,39H,5-7,10-11,14-16,18-20,22-23H2,1-3H3/t29-,30+,31-,34-,35+/m0/s1
InChIKeyAQXVOTKESLPIHC-SESXGGOLSA-N
MW540.75 g/mol
LogP7.06
Rot. Bonds5

About 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone

1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone (PubChem CID 87605526) has the molecular formula C35H44N2O3 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
PubChem CID87605526
Molecular FormulaC35H44N2O3
Molecular Weight540.75 g/mol
Exact Mass540.34
IUPAC Name1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
SMILESCC#C[C@]1(C(=O)COC)CC[C@H]2[C@@H]3CCC4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@@]21C
InChIInChI=1S/C35H44N2O3/c1-4-17-35(32(38)23-40-3)18-16-31-29-14-10-25-21-26(36-39)11-15-28(25)33(29)30(22-34(31,35)2)24-8-12-27(13-9-24)37-19-6-5-7-20-37/h8-9,12-13,21,29-31,39H,5-7,10-11,14-16,18-20,22-23H2,1-3H3/t29-,30+,31-,34-,35+/m0/s1
InChIKeyAQXVOTKESLPIHC-SESXGGOLSA-N
XLogP7.06
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 57.06
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-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone?
The IUPAC name of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone (CID 87605526) is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone is CC#C[C@]1(C(=O)COC)CC[C@H]2[C@@H]3CCC4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@@]21C.
What is the InChIKey of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone?
The InChIKey is AQXVOTKESLPIHC-SESXGGOLSA-N. The full InChI is InChI=1S/C35H44N2O3/c1-4-17-35(32(38)23-40-3)18-16-31-29-14-10-25-21-26(36-39)11-15-28(25)33(29)30(22-34(31,35)2)24-8-12-27(13-9-24)37-19-6-5-7-20-37/h8-9,12-13,21,29-31,39H,5-7,10-11,14-16,18-20,22-23H2,1-3H3/t29-,30+,31-,34-,35+/m0/s1.
What are the key properties of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone?
1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone has a molecular weight of 540.75 g/mol, XLogP of 7.06, 5 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-13-methyl-11-(4-piperidin-1-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone is sourced from PubChem (CID 87605526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).