(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C23H38N2O4 — CID 140562244

IUPAC(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC(N)CON=C1CC[C@@]2(C)C(C1)[C@@H](CO)[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H38N2O4/c1-13(24)12-29-25-14-6-8-22(2)17-7-9-23(3)16(4-5-19(23)27)20(17)21(28)15(11-26)18(22)10-14/h13,15-18,20-21,26,28H,4-12,24H2,1-3H3/t13?,15-,16+,17+,18?,20+,21-,22-,23+/m1/s1
InChIKeyVGSGCEBYPWKYFX-DMYKLTGJSA-N
MW406.57 g/mol
LogP2.51
Rot. Bonds4

About (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 140562244) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID140562244
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Name(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC(N)CON=C1CC[C@@]2(C)C(C1)[C@@H](CO)[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C23H38N2O4/c1-13(24)12-29-25-14-6-8-22(2)17-7-9-23(3)16(4-5-19(23)27)20(17)21(28)15(11-26)18(22)10-14/h13,15-18,20-21,26,28H,4-12,24H2,1-3H3/t13?,15-,16+,17+,18?,20+,21-,22-,23+/m1/s1
InChIKeyVGSGCEBYPWKYFX-DMYKLTGJSA-N
XLogP2.51
TPSA105.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 52.51
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 (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709852
(3Z,6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709851
(3E,6S,7S,8R,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87655059
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87654044
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87653113
(7R,8R,9S,10S,13S,14S)-3-(2-aminopropoxyimino)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562274
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87654281
(3Z,5S,8R,9S,10R,13S,14S)-3-[(2S)-2-aminopropoxy]imino-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 44577933
(3E,6S,10R,13S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-(2-piperidin-4-ylethylidene)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 167303420
(5S,8R,9S,10R,13R,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-6-methylidene-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 140562277
(5S,8R,9R,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173215050
(3Z,5R,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-5-hydroxy-10,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87710172

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 140562244) is (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CC(N)CON=C1CC[C@@]2(C)C(C1)[C@@H](CO)[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is VGSGCEBYPWKYFX-DMYKLTGJSA-N. The full InChI is InChI=1S/C23H38N2O4/c1-13(24)12-29-25-14-6-8-22(2)17-7-9-23(3)16(4-5-19(23)27)20(17)21(28)15(11-26)18(22)10-14/h13,15-18,20-21,26,28H,4-12,24H2,1-3H3/t13?,15-,16+,17+,18?,20+,21-,22-,23+/m1/s1.
What are the key properties of (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 406.57 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8R,9S,10R,13S,14S)-3-(2-aminopropoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 140562244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).