(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C19H25NO3 — CID 57348282

IUPAC(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C(=NO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H25NO3/c1-18-7-5-11(21)9-15(18)16(20-23)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,23H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1
InChIKeyALPVAQARJWKHPM-IEVKOWOJSA-N
MW315.41 g/mol
LogP3.53
Rot. Bonds

About (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57348282) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID57348282
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C(=NO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H25NO3/c1-18-7-5-11(21)9-15(18)16(20-23)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,23H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1
InChIKeyALPVAQARJWKHPM-IEVKOWOJSA-N
XLogP3.53
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 9996560
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
(17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44356163
17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 44356316
17-[(2E)-2-hydroxyiminopropyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 44356348
17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 44356624
(1R,4S,9S,10R,13S,14E)-14-methoxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
CID 162650175
(1R,4S,9S,10R,13S,14E)-14-hydroxyimino-9,13-dimethyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
CID 162667244
progesterone-20-(O-methyloxime)
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[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] acetate
CID 70695056

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57348282) is (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1C(=NO)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is ALPVAQARJWKHPM-IEVKOWOJSA-N. The full InChI is InChI=1S/C19H25NO3/c1-18-7-5-11(21)9-15(18)16(20-23)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,23H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 315.41 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57348282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).