17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C21H31NO2 — CID 19781443

IUPAC17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C/C=N/O)CCC12
InChIInChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h12-14,17-19,24H,3-11H2,1-2H3/b22-12+
InChIKeyGVLIGTLAUZUYFV-WSDLNYQXSA-N
MW329.48 g/mol
LogP4.98
Rot. Bonds2

About 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 19781443) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID19781443
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C/C=N/O)CCC12
InChIInChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h12-14,17-19,24H,3-11H2,1-2H3/b22-12+
InChIKeyGVLIGTLAUZUYFV-WSDLNYQXSA-N
XLogP4.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 19781443) is 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C/C=N/O)CCC12.
What is the InChIKey of 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GVLIGTLAUZUYFV-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H31NO2/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22-24)5-3-15-13-16(23)7-10-21(15,19)2/h12-14,17-19,24H,3-11H2,1-2H3/b22-12+.
What are the key properties of 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 329.48 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(2E)-2-hydroxyiminoethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 19781443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).