[2-[(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-oxoethyl] acetate

C36H44N2O4 — CID 87606249

IUPAC[2-[(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-oxoethyl] acetate
SMILESCC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@@]21C
InChIInChI=1S/C36H44N2O4/c1-4-17-36(33(40)23-42-24(2)39)18-16-32-30-14-10-26-21-27(37-41)11-15-29(26)34(30)31(22-35(32,36)3)25-8-12-28(13-9-25)38-19-6-5-7-20-38/h8-9,12-13,21,30-32,41H,5-7,10-11,14-16,18-20,22-23H2,1-3H3/t30-,31+,32-,35-,36+/m0/s1
InChIKeyQACAXYJTGXRUAK-SSYXQGICSA-N
MW568.76 g/mol
LogP6.98
Rot. Bonds5

About [2-[(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-oxoethyl] acetate

[2-[(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-oxoethyl] acetate (PubChem CID 87606249) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is [2-[(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-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(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-oxoethyl] acetate
PubChem CID87606249
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC Name[2-[(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-oxoethyl] acetate
SMILESCC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@@]21C
InChIInChI=1S/C36H44N2O4/c1-4-17-36(33(40)23-42-24(2)39)18-16-32-30-14-10-26-21-27(37-41)11-15-29(26)34(30)31(22-35(32,36)3)25-8-12-28(13-9-25)38-19-6-5-7-20-38/h8-9,12-13,21,30-32,41H,5-7,10-11,14-16,18-20,22-23H2,1-3H3/t30-,31+,32-,35-,36+/m0/s1
InChIKeyQACAXYJTGXRUAK-SSYXQGICSA-N
XLogP6.98
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-[(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-oxoethyl] acetate?
The IUPAC name of [2-[(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-oxoethyl] acetate (CID 87606249) is [2-[(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-oxoethyl] acetate.
What is the SMILES notation for [2-[(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-oxoethyl] acetate?
The canonical SMILES for [2-[(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-oxoethyl] acetate is CC#C[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCCC4)cc3)C[C@@]21C.
What is the InChIKey of [2-[(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-oxoethyl] acetate?
The InChIKey is QACAXYJTGXRUAK-SSYXQGICSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-4-17-36(33(40)23-42-24(2)39)18-16-32-30-14-10-26-21-27(37-41)11-15-29(26)34(30)31(22-35(32,36)3)25-8-12-28(13-9-25)38-19-6-5-7-20-38/h8-9,12-13,21,30-32,41H,5-7,10-11,14-16,18-20,22-23H2,1-3H3/t30-,31+,32-,35-,36+/m0/s1.
What are the key properties of [2-[(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-oxoethyl] acetate?
[2-[(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-oxoethyl] acetate has a molecular weight of 568.76 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(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-oxoethyl] acetate is sourced from PubChem (CID 87606249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).