16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H29NO3 — CID 6795224

IUPAC16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC1(C)C(=O)CCC2(C)C1=CCC1C3CC(=NO)C(=O)C3(C)CCC12
InChIInChI=1S/C21H29NO3/c1-19(2)16-6-5-12-13(20(16,3)10-8-17(19)23)7-9-21(4)14(12)11-15(22-25)18(21)24/h6,12-14,25H,5,7-11H2,1-4H3
InChIKeyAEFXUEJNZBYABN-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.16
Rot. Bonds

About 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 6795224) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID6795224
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCC1(C)C(=O)CCC2(C)C1=CCC1C3CC(=NO)C(=O)C3(C)CCC12
InChIInChI=1S/C21H29NO3/c1-19(2)16-6-5-12-13(20(16,3)10-8-17(19)23)7-9-21(4)14(12)11-15(22-25)18(21)24/h6,12-14,25H,5,7-11H2,1-4H3
InChIKeyAEFXUEJNZBYABN-UHFFFAOYSA-N
XLogP4.16
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 117066143
(8R,9R,10R,13R,14R)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124912176
(8S,9R,10S,13R,14R)-4,4,10,13-tetramethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 124912186
(8R,9S,10R,13R,14S,17S)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163030541
(8S,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 20739533
(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 131875316
(16E)-3-hydroxy-16-hydroxyimino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 6411352
2,4,16-tris(hydroxyimino)-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6806620
[(8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22296413
(8S,9S,10R,13S,14S)-4,4-difluoro-10,13-dimethyl-2,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione
CID 154174753
(NE)-N-(3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene)hydroxylamine
CID 59576725
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608

Frequently Asked Questions

What is the IUPAC name of 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 6795224) is 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is CC1(C)C(=O)CCC2(C)C1=CCC1C3CC(=NO)C(=O)C3(C)CCC12.
What is the InChIKey of 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is AEFXUEJNZBYABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-19(2)16-6-5-12-13(20(16,3)10-8-17(19)23)7-9-21(4)14(12)11-15(22-25)18(21)24/h6,12-14,25H,5,7-11H2,1-4H3.
What are the key properties of 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 343.47 g/mol, XLogP of 4.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxyimino-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 6795224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).