(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol

C37H56N2O3 — CID 177409399

About (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol

(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 177409399) has the molecular formula C37H56N2O3 and a molecular weight of 576.87 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 177409399
• Molecular Formula: C37H56N2O3
• Molecular Weight: 576.87 g/mol
• Exact Mass: 576.43
• IUPAC Name: (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: CCN(CC)CCOc1ccc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1OC
• InChI: InChI=1S/C37H56N2O3/c1-6-38(7-2)20-21-42-33-13-10-26(23-34(33)41-5)22-27-24-32-30-12-11-28-25-29(39-18-8-9-19-39)14-16-36(28,3)31(30)15-17-37(32,4)35(27)40/h10-11,13,22-23,29-32,35,40H,6-9,12,14-21,24-25H2,1-5H3/b27-22-/t29-,30+,31-,32-,35-,36-,37-/m0/s1
• InChIKey: VRCMVTKKGHAOED-RSERZVJRSA-N
• XLogP: 7.20
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.87
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 177409399) is (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is CCN(CC)CCOc1ccc(/C=C2/C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1OC.

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

The InChIKey is VRCMVTKKGHAOED-RSERZVJRSA-N. The full InChI is InChI=1S/C37H56N2O3/c1-6-38(7-2)20-21-42-33-13-10-26(23-34(33)41-5)22-27-24-32-30-12-11-28-25-29(39-18-8-9-19-39)14-16-36(28,3)31(30)15-17-37(32,4)35(27)40/h10-11,13,22-23,29-32,35,40H,6-9,12,14-21,24-25H2,1-5H3/b27-22-/t29-,30+,31-,32-,35-,36-,37-/m0/s1.

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

(3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 576.87 g/mol, XLogP of 7.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,16Z,17S)-16-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methylidene]-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 177409399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).