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]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide

C32H49N3O5 — CID 90009407

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]-N-(2-hydroxyethyl)-1,4-diazepane-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]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide (PubChem CID 90009407) has the molecular formula C32H49N3O5 and a molecular weight of 555.76 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]-N-(2-hydroxyethyl)-1,4-diazepane-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]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
• PubChem CID: 90009407
• Molecular Formula: C32H49N3O5
• Molecular Weight: 555.76 g/mol
• Exact Mass: 555.37
• 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]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
• SMILES: C[C@]12CC[C@H](N(CCO)C(=O)N3CCCNCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
• InChI: InChI=1S/C32H49N3O5/c1-30-11-8-24(35(18-19-36)29(38)34-16-3-14-33-15-17-34)20-23(30)5-6-27-26(30)9-12-31(2)25(10-13-32(27,31)39)22-4-7-28(37)40-21-22/h4,7,21,23-27,33,36,39H,3,5-6,8-20H2,1-2H3/t23-,24+,25-,26+,27-,30+,31-,32+/m1/s1
• InChIKey: VFVIIUVVHHQQOH-HBKNLTQJSA-N
• XLogP: 3.96
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.76
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-N-(2-hydroxyethyl)-1,4-diazepane-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]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide (CID 90009407) 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]-N-(2-hydroxyethyl)-1,4-diazepane-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]-N-(2-hydroxyethyl)-1,4-diazepane-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]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide is C[C@]12CC[C@H](N(CCO)C(=O)N3CCCNCC3)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]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide?

The InChIKey is VFVIIUVVHHQQOH-HBKNLTQJSA-N. The full InChI is InChI=1S/C32H49N3O5/c1-30-11-8-24(35(18-19-36)29(38)34-16-3-14-33-15-17-34)20-23(30)5-6-27-26(30)9-12-31(2)25(10-13-32(27,31)39)22-4-7-28(37)40-21-22/h4,7,21,23-27,33,36,39H,3,5-6,8-20H2,1-2H3/t23-,24+,25-,26+,27-,30+,31-,32+/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]-N-(2-hydroxyethyl)-1,4-diazepane-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]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 555.76 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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]-N-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 90009407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).