(10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C24H36N2O2 — CID 88898291

IUPAC(10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3C(CCC4=CC(=NOC5CCCNC5)CC[C@]43C)C1CCC2=O
InChIInChI=1S/C24H36N2O2/c1-23-11-9-17(26-28-18-4-3-13-25-15-18)14-16(23)5-6-19-20-7-8-22(27)24(20,2)12-10-21(19)23/h14,18-21,25H,3-13,15H2,1-2H3/t18?,19?,20?,21?,23-,24+/m1/s1
InChIKeyZLRHRJOFWRJLEJ-XQMQPKKOSA-N
MW384.56 g/mol
LogP4.64
Rot. Bonds2

About (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 88898291) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID88898291
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name(10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3C(CCC4=CC(=NOC5CCCNC5)CC[C@]43C)C1CCC2=O
InChIInChI=1S/C24H36N2O2/c1-23-11-9-17(26-28-18-4-3-13-25-15-18)14-16(23)5-6-19-20-7-8-22(27)24(20,2)12-10-21(19)23/h14,18-21,25H,3-13,15H2,1-2H3/t18?,19?,20?,21?,23-,24+/m1/s1
InChIKeyZLRHRJOFWRJLEJ-XQMQPKKOSA-N
XLogP4.64
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3Z,10R,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 51030214
(10S,13S)-10,13-dimethyl-3-piperidin-4-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898241
(8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 154041430
(3E,10R,13S)-3-(1-amino-2-methylpropan-2-yl)oxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898359
(3E,10R,13S)-3-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898410
sodium 2-[[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 172854426
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(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
(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,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine
CID 91743381

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 88898291) is (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3C(CCC4=CC(=NOC5CCCNC5)CC[C@]43C)C1CCC2=O.
What is the InChIKey of (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is ZLRHRJOFWRJLEJ-XQMQPKKOSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-23-11-9-17(26-28-18-4-3-13-25-15-18)14-16(23)5-6-19-20-7-8-22(27)24(20,2)12-10-21(19)23/h14,18-21,25H,3-13,15H2,1-2H3/t18?,19?,20?,21?,23-,24+/m1/s1.
What are the key properties of (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 384.56 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-10,13-dimethyl-3-piperidin-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 88898291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).