(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

C23H36N2O2 — CID 88898410

IUPAC(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
SMILESCN(C)CCO/N=C1/C=C2CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC1
InChIInChI=1S/C23H36N2O2/c1-22-11-9-17(24-27-14-13-25(3)4)15-16(22)5-6-18-19-7-8-21(26)23(19,2)12-10-20(18)22/h15,18-20H,5-14H2,1-4H3/b24-17+/t18?,19?,20?,22-,23-/m0/s1
InChIKeyCNCKVYSVPLIAGE-ZUSHSXAOSA-N
MW372.55 g/mol
LogP4.45
Rot. Bonds4

About (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

(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 (PubChem CID 88898410) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88898410
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name(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
SMILESCN(C)CCO/N=C1/C=C2CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC1
InChIInChI=1S/C23H36N2O2/c1-22-11-9-17(24-27-14-13-25(3)4)15-16(22)5-6-18-19-7-8-21(26)23(19,2)12-10-20(18)22/h15,18-20H,5-14H2,1-4H3/b24-17+/t18?,19?,20?,22-,23-/m0/s1
InChIKeyCNCKVYSVPLIAGE-ZUSHSXAOSA-N
XLogP4.45
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123772849
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
(10R,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123865195
(10R,13S)-10,13-dimethyl-3-[2-(2-methyl-1,3-oxazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123152212
(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
(3Z,10R,13S)-3-[4-[4-(aminomethyl)triazol-1-yl]butoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88916352
(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
(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
3-[4-(2-aminoethoxy)butylimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123655007
(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-3-yloxyimino-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898291

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CCO/N=C1/C=C2CCC3C(CC[C@]4(C)C(=O)CCC34)[C@@]2(C)CC1.
What is the InChIKey of (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?
The InChIKey is CNCKVYSVPLIAGE-ZUSHSXAOSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-22-11-9-17(24-27-14-13-25(3)4)15-16(22)5-6-18-19-7-8-21(26)23(19,2)12-10-20(18)22/h15,18-20H,5-14H2,1-4H3/b24-17+/t18?,19?,20?,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.55 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88898410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).