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

C22H35NO — CID 134153816

IUPAC(3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESC/C=C1/C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H35NO/c1-5-17-20(24)13-19-16-7-6-14-12-15(23-4)8-10-21(14,2)18(16)9-11-22(17,19)3/h5,14-16,18-19,23H,6-13H2,1-4H3/b17-5-/t14?,15-,16+,18-,19-,21-,22+/m0/s1
InChIKeyUEXMYUKBZWZWNP-WVNPXJLVSA-N
MW329.53 g/mol
LogP4.74
Rot. Bonds1

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

(3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (PubChem CID 134153816) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID134153816
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name(3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESC/C=C1/C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C22H35NO/c1-5-17-20(24)13-19-16-7-6-14-12-15(23-4)8-10-21(14,2)18(16)9-11-22(17,19)3/h5,14-16,18-19,23H,6-13H2,1-4H3/b17-5-/t14?,15-,16+,18-,19-,21-,22+/m0/s1
InChIKeyUEXMYUKBZWZWNP-WVNPXJLVSA-N
XLogP4.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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1-[(3S,8S,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-(methylamino)-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The IUPAC name of (3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (CID 134153816) is (3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The InChIKey is UEXMYUKBZWZWNP-WVNPXJLVSA-N. The full InChI is InChI=1S/C22H35NO/c1-5-17-20(24)13-19-16-7-6-14-12-15(23-4)8-10-21(14,2)18(16)9-11-22(17,19)3/h5,14-16,18-19,23H,6-13H2,1-4H3/b17-5-/t14?,15-,16+,18-,19-,21-,22+/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
(3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one has a molecular weight of 329.53 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 134153816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).