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

C34H42N2O3 — CID 87605550

IUPAC1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC#C[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIInChI=1S/C34H42N2O3/c1-5-13-34(23(3)37)14-12-31-29-19-22(2)28-20-25(35-38)8-11-27(28)32(29)30(21-33(31,34)4)24-6-9-26(10-7-24)36-15-17-39-18-16-36/h6-7,9-10,20,22,29-31,38H,8,11-12,14-19,21H2,1-4H3/t22?,29-,30+,31-,33-,34+/m0/s1
InChIKeyWPBDABGYRBGVAZ-QIZRVWSNSA-N
MW526.72 g/mol
LogP6.53
Rot. Bonds3

About 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-prop-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-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 87605550) has the molecular formula C34H42N2O3 and a molecular weight of 526.72 g/mol. Its IUPAC name is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-prop-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-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID87605550
Molecular FormulaC34H42N2O3
Molecular Weight526.72 g/mol
Exact Mass526.32
IUPAC Name1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC#C[C@]1(C(C)=O)CC[C@H]2[C@@H]3CC(C)C4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCOCC4)cc3)C[C@@]21C
InChIInChI=1S/C34H42N2O3/c1-5-13-34(23(3)37)14-12-31-29-19-22(2)28-20-25(35-38)8-11-27(28)32(29)30(21-33(31,34)4)24-6-9-26(10-7-24)36-15-17-39-18-16-36/h6-7,9-10,20,22,29-31,38H,8,11-12,14-19,21H2,1-4H3/t22?,29-,30+,31-,33-,34+/m0/s1
InChIKeyWPBDABGYRBGVAZ-QIZRVWSNSA-N
XLogP6.53
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 56.53
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-prop-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-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 87605550) is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-6,13-dimethyl-11-(4-morpholin-4-ylphenyl)-17-prop-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-prop-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-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC#C[C@]1(C(C)=O)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-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is WPBDABGYRBGVAZ-QIZRVWSNSA-N. The full InChI is InChI=1S/C34H42N2O3/c1-5-13-34(23(3)37)14-12-31-29-19-22(2)28-20-25(35-38)8-11-27(28)32(29)30(21-33(31,34)4)24-6-9-26(10-7-24)36-15-17-39-18-16-36/h6-7,9-10,20,22,29-31,38H,8,11-12,14-19,21H2,1-4H3/t22?,29-,30+,31-,33-,34+/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-prop-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-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 526.72 g/mol, XLogP of 6.53, 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-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 87605550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).