(3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

C18H21NO2 — CID 134990961

IUPAC(3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12C=CC3=C4CC/C(=N\O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H21NO2/c1-18-9-8-14-13-5-3-12(19-21)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16,21H,2-7H2,1H3/b19-12+/t15-,16+,18+/m1/s1
InChIKeyRBCMSUATFVGVIW-ZFRQOODKSA-N
MW283.37 g/mol
LogP3.80
Rot. Bonds

About (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

(3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 134990961) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID134990961
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12C=CC3=C4CC/C(=N\O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H21NO2/c1-18-9-8-14-13-5-3-12(19-21)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16,21H,2-7H2,1H3/b19-12+/t15-,16+,18+/m1/s1
InChIKeyRBCMSUATFVGVIW-ZFRQOODKSA-N
XLogP3.80
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.80
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 (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (CID 134990961) is (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is C[C@]12C=CC3=C4CC/C(=N\O)C=C4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is RBCMSUATFVGVIW-ZFRQOODKSA-N. The full InChI is InChI=1S/C18H21NO2/c1-18-9-8-14-13-5-3-12(19-21)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-16,21H,2-7H2,1H3/b19-12+/t15-,16+,18+/m1/s1.
What are the key properties of (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
(3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 283.37 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8S,13S,14S)-3-hydroxyimino-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 134990961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).