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

C26H41NO — CID 134138720

IUPAC(3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-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](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41NO/c1-4-21-24(28)17-23-20-9-8-18-16-19(27-14-6-5-7-15-27)10-12-25(18,2)22(20)11-13-26(21,23)3/h4,18-20,22-23H,5-17H2,1-3H3/b21-4-/t18?,19-,20-,22+,23+,25+,26-/m1/s1
InChIKeyCUOMHCIEOJDYRM-DOODVHHYSA-N
MW383.62 g/mol
LogP6.01
Rot. Bonds1

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

(3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (PubChem CID 134138720) has the molecular formula C26H41NO and a molecular weight of 383.62 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID134138720
Molecular FormulaC26H41NO
Molecular Weight383.62 g/mol
Exact Mass383.32
IUPAC Name(3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-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](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41NO/c1-4-21-24(28)17-23-20-9-8-18-16-19(27-14-6-5-7-15-27)10-12-25(18,2)22(20)11-13-26(21,23)3/h4,18-20,22-23H,5-17H2,1-3H3/b21-4-/t18?,19-,20-,22+,23+,25+,26-/m1/s1
InChIKeyCUOMHCIEOJDYRM-DOODVHHYSA-N
XLogP6.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-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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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The IUPAC name of (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (CID 134138720) is (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-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 (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-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](N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The InChIKey is CUOMHCIEOJDYRM-DOODVHHYSA-N. The full InChI is InChI=1S/C26H41NO/c1-4-21-24(28)17-23-20-9-8-18-16-19(27-14-6-5-7-15-27)10-12-25(18,2)22(20)11-13-26(21,23)3/h4,18-20,22-23H,5-17H2,1-3H3/b21-4-/t18?,19-,20-,22+,23+,25+,26-/m1/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
(3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one has a molecular weight of 383.62 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-3-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 134138720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).