(3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine

C23H39N — CID 134156035

IUPAC(3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
SMILESC/C=C1/CC[C@H]2[C@@H]3CCC4C[C@@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H39N/c1-5-16-8-10-20-19-9-7-17-15-18(24-6-2)11-13-23(17,4)21(19)12-14-22(16,20)3/h5,17-21,24H,6-15H2,1-4H3/b16-5-/t17?,18-,19-,20-,21-,22+,23-/m0/s1
InChIKeyQCNPUDFYJJCJJZ-OIGYQBAPSA-N
MW329.57 g/mol
LogP5.95
Rot. Bonds2

About (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine

(3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine (PubChem CID 134156035) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
PubChem CID134156035
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name(3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
SMILESC/C=C1/CC[C@H]2[C@@H]3CCC4C[C@@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H39N/c1-5-16-8-10-20-19-9-7-17-15-18(24-6-2)11-13-23(17,4)21(19)12-14-22(16,20)3/h5,17-21,24H,6-15H2,1-4H3/b16-5-/t17?,18-,19-,20-,21-,22+,23-/m0/s1
InChIKeyQCNPUDFYJJCJJZ-OIGYQBAPSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The IUPAC name of (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine (CID 134156035) is (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine is C/C=C1/CC[C@H]2[C@@H]3CCC4C[C@@H](NCC)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine?
The InChIKey is QCNPUDFYJJCJJZ-OIGYQBAPSA-N. The full InChI is InChI=1S/C23H39N/c1-5-16-8-10-20-19-9-7-17-15-18(24-6-2)11-13-23(17,4)21(19)12-14-22(16,20)3/h5,17-21,24H,6-15H2,1-4H3/b16-5-/t17?,18-,19-,20-,21-,22+,23-/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine?
(3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine has a molecular weight of 329.57 g/mol, XLogP of 5.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S,17Z)-N-ethyl-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 134156035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).