(5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one

C21H29NO2 — CID 86736925

IUPAC(5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(=NO)C1=CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H29NO2/c1-13(22-24)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)19(15)18(23)12-21(16,17)3/h4-5,9,14-15,17,19,24H,6-8,10-12H2,1-3H3/t14-,15+,17+,19-,20+,21-/m1/s1
InChIKeyFNYMZCLQMMGCES-NECYCJOPSA-N
MW327.47 g/mol
LogP4.76
Rot. Bonds1

About (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one

(5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 86736925) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
PubChem CID86736925
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(=NO)C1=CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H29NO2/c1-13(22-24)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)19(15)18(23)12-21(16,17)3/h4-5,9,14-15,17,19,24H,6-8,10-12H2,1-3H3/t14-,15+,17+,19-,20+,21-/m1/s1
InChIKeyFNYMZCLQMMGCES-NECYCJOPSA-N
XLogP4.76
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 125027942
(5S,8S,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 10853922
(17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 539775
[(3S,5S,8S,9S,10S,13S,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11911340
[(3S,5S,8S,9R,10S,13R,14R)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124907359
[(3R,5S,8S,9R,10S,13R,14R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125032511
(5S,8R,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 15341697
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(16R)-16-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 59742804
2-[(3R,5S,8R,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 125036533
(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 59006266
(3R,5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 91746460

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one (CID 86736925) is (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one is CC(=NO)C1=CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is FNYMZCLQMMGCES-NECYCJOPSA-N. The full InChI is InChI=1S/C21H29NO2/c1-13(22-24)16-9-10-17-15-8-7-14-6-4-5-11-20(14,2)19(15)18(23)12-21(16,17)3/h4-5,9,14-15,17,19,24H,6-8,10-12H2,1-3H3/t14-,15+,17+,19-,20+,21-/m1/s1.
What are the key properties of (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
(5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 327.47 g/mol, XLogP of 4.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10S,13S,14S)-17-(N-hydroxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 86736925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).