N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide

C29H42N2O4 — CID 90009629

About N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide

N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide (PubChem CID 90009629) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
• PubChem CID: 90009629
• Molecular Formula: C29H42N2O4
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.31
• IUPAC Name: N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide
• SMILES: C[C@]12CC[C@H](NC(=O)N3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
• InChI: InChI=1S/C29H42N2O4/c1-27-12-9-21(30-26(33)31-15-3-4-16-31)17-20(27)6-7-24-23(27)10-13-28(2)22(11-14-29(24,28)34)19-5-8-25(32)35-18-19/h5,8,18,20-24,34H,3-4,6-7,9-17H2,1-2H3,(H,30,33)/t20-,21+,22-,23+,24-,27+,28-,29+/m1/s1
• InChIKey: XMKQIMXUDRKFTJ-CZKHRBRPSA-N
• XLogP: 5.05
• TPSA: 82.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide (CID 90009629) is N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide is C[C@]12CC[C@H](NC(=O)N3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.

What is the InChIKey of N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide?

The InChIKey is XMKQIMXUDRKFTJ-CZKHRBRPSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-27-12-9-21(30-26(33)31-15-3-4-16-31)17-20(27)6-7-24-23(27)10-13-28(2)22(11-14-29(24,28)34)19-5-8-25(32)35-18-19/h5,8,18,20-24,34H,3-4,6-7,9-17H2,1-2H3,(H,30,33)/t20-,21+,22-,23+,24-,27+,28-,29+/m1/s1.

What are the key properties of N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide?

N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 482.67 g/mol, XLogP of 5.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 90009629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).