(3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C24H38N2O2 — CID 88898381

IUPAC(3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCN1CC[C@H](O/N=C2/CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(=O)CCC43)C2)C1
InChIInChI=1S/C24H38N2O2/c1-23-11-8-17(25-28-18-10-13-26(3)15-18)14-16(23)4-5-19-20-6-7-22(27)24(20,2)12-9-21(19)23/h16,18-21H,4-15H2,1-3H3/b25-17-/t16?,18-,19?,20?,21?,23-,24-/m0/s1
InChIKeyPLPAASMCADGPDP-KOOFFBTJSA-N
MW386.58 g/mol
LogP4.67
Rot. Bonds2

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

(3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 88898381) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID88898381
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name(3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCN1CC[C@H](O/N=C2/CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(=O)CCC43)C2)C1
InChIInChI=1S/C24H38N2O2/c1-23-11-8-17(25-28-18-10-13-26(3)15-18)14-16(23)4-5-19-20-6-7-22(27)24(20,2)12-9-21(19)23/h16,18-21H,4-15H2,1-3H3/b25-17-/t16?,18-,19?,20?,21?,23-,24-/m0/s1
InChIKeyPLPAASMCADGPDP-KOOFFBTJSA-N
XLogP4.67
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(1S,2S,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-15-one;hydrochloride
CID 24878009
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951330
(10S,13S)-10,13-dimethyl-3-[2-(2-methyl-1,3-oxazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123146700
(10S,13S)-3-[2-[5-(aminomethyl)-1,2-oxazol-3-yl]ethoxyimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123989211
(3E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87653982
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128932
(8R,9S,10S,13S,14S)-2-methoxyimino-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 87436678
(3E,10R,13S)-10-(hydroxymethyl)-13-methyl-3-pyrrolidin-3-yloxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56650242
3-[3-(2-amino-2-methylpropoxy)propylimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123912965

Frequently Asked Questions

What is the IUPAC name of (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 88898381) is (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-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 (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is CN1CC[C@H](O/N=C2/CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(=O)CCC43)C2)C1.
What is the InChIKey of (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is PLPAASMCADGPDP-KOOFFBTJSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-23-11-8-17(25-28-18-10-13-26(3)15-18)14-16(23)4-5-19-20-6-7-22(27)24(20,2)12-9-21(19)23/h16,18-21H,4-15H2,1-3H3/b25-17-/t16?,18-,19?,20?,21?,23-,24-/m0/s1.
What are the key properties of (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 386.58 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,10S,13S)-10,13-dimethyl-3-[(3S)-1-methylpyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 88898381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).