(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C29H40N2O — CID 5472144

About (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol

(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 5472144) has the molecular formula C29H40N2O and a molecular weight of 432.65 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 5472144
• Molecular Formula: C29H40N2O
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.31
• IUPAC Name: (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](N5CCCC5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccncc1)[C@@H]2O
• InChI: InChI=1S/C29H40N2O/c1-28-11-7-23(31-15-3-4-16-31)19-22(28)5-6-24-25(28)8-12-29(2)26(24)18-21(27(29)32)17-20-9-13-30-14-10-20/h9-10,13-14,17,19,23-27,32H,3-8,11-12,15-16,18H2,1-2H3/b21-17+/t23-,24+,25-,26-,27-,28-,29-/m0/s1
• InChIKey: SEMWNMDNLBLNSK-RKXRPQCWSA-N
• XLogP: 5.86
• TPSA: 36.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 5472144) is (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](N5CCCC5)CC[C@@]43C)[C@@H]1C/C(=C\c1ccncc1)[C@@H]2O.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is SEMWNMDNLBLNSK-RKXRPQCWSA-N. The full InChI is InChI=1S/C29H40N2O/c1-28-11-7-23(31-15-3-4-16-31)19-22(28)5-6-24-25(28)8-12-29(2)26(24)18-21(27(29)32)17-20-9-13-30-14-10-20/h9-10,13-14,17,19,23-27,32H,3-8,11-12,15-16,18H2,1-2H3/b21-17+/t23-,24+,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

(3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 432.65 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,16E,17S)-10,13-dimethyl-16-(pyridin-4-ylmethylidene)-3-pyrrolidin-1-yl-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 5472144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).