(2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C23H35NO5 — CID 140802190

IUPAC(2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCCON=C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C23H35NO5/c1-5-29-24-13(2)14-7-9-23(28)16-10-18(25)17-11-19(26)20(27)12-21(17,3)15(16)6-8-22(14,23)4/h10,14-15,17,19-20,26-28H,5-9,11-12H2,1-4H3/t14-,15?,17+,19-,20+,21-,22-,23-/m1/s1
InChIKeyJUHFUWHVZWWJCE-JWZTULQISA-N
MW405.54 g/mol
LogP2.60
Rot. Bonds3

About (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 140802190) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID140802190
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name(2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESCCON=C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C23H35NO5/c1-5-29-24-13(2)14-7-9-23(28)16-10-18(25)17-11-19(26)20(27)12-21(17,3)15(16)6-8-22(14,23)4/h10,14-15,17,19-20,26-28H,5-9,11-12H2,1-4H3/t14-,15?,17+,19-,20+,21-,22-,23-/m1/s1
InChIKeyJUHFUWHVZWWJCE-JWZTULQISA-N
XLogP2.60
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid
CID 138511252
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(E)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138503371
(13R,14S)-3,14-dihydroxy-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138509998
(14S)-2,3,14-trihydroxy-17-[2-(4-hydroxypiperidin-1-yl)acetyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 138509862
N-cyclopropyl-N-[1-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
CID 130306026
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 149253468
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R,5S)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 44575603
1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 172934416
(14R)-17-[(Z)-N-but-3-enoxy-C-methylcarbonimidoyl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 138509950
2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 123610596
(2R,3S,5S,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
CID 169446202
(2S,3R,5R,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione
CID 90450915

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 140802190) is (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CCON=C(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is JUHFUWHVZWWJCE-JWZTULQISA-N. The full InChI is InChI=1S/C23H35NO5/c1-5-29-24-13(2)14-7-9-23(28)16-10-18(25)17-11-19(26)20(27)12-21(17,3)15(16)6-8-22(14,23)4/h10,14-15,17,19-20,26-28H,5-9,11-12H2,1-4H3/t14-,15?,17+,19-,20+,21-,22-,23-/m1/s1.
What are the key properties of (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?
(2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 405.54 g/mol, XLogP of 2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,10R,13R,14S,17S)-17-(N-ethoxy-C-methylcarbonimidoyl)-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 140802190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).