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

C23H37NO — CID 70688999

IUPAC(3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-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]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H37NO/c1-6-18-21(25)14-20-17-8-7-15-13-16(24(4)5)9-11-22(15,2)19(17)10-12-23(18,20)3/h6,15-17,19-20H,7-14H2,1-5H3/b18-6-/t15-,16-,17+,19-,20-,22-,23+/m0/s1
InChIKeyMPLJLEJJNOUMDO-NIIFQURTSA-N
MW343.56 g/mol
LogP5.08
Rot. Bonds1

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

(3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (PubChem CID 70688999) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID70688999
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-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]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H37NO/c1-6-18-21(25)14-20-17-8-7-15-13-16(24(4)5)9-11-22(15,2)19(17)10-12-23(18,20)3/h6,15-17,19-20H,7-14H2,1-5H3/b18-6-/t15-,16-,17+,19-,20-,22-,23+/m0/s1
InChIKeyMPLJLEJJNOUMDO-NIIFQURTSA-N
XLogP5.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-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 (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one (CID 70688999) is (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-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,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-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]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
The InChIKey is MPLJLEJJNOUMDO-NIIFQURTSA-N. The full InChI is InChI=1S/C23H37NO/c1-6-18-21(25)14-20-17-8-7-15-13-16(24(4)5)9-11-22(15,2)19(17)10-12-23(18,20)3/h6,15-17,19-20H,7-14H2,1-5H3/b18-6-/t15-,16-,17+,19-,20-,22-,23+/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one?
(3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one has a molecular weight of 343.56 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 70688999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).