2-pyrrolidin-1-ylethyl 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-methylcarbamate

C32H48N2O5 — CID 118872606

About 2-pyrrolidin-1-ylethyl 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-methylcarbamate

2-pyrrolidin-1-ylethyl 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-methylcarbamate (PubChem CID 118872606) has the molecular formula C32H48N2O5 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl 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-methylcarbamate.

Molecular Properties

• Compound Name: 2-pyrrolidin-1-ylethyl 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-methylcarbamate
• PubChem CID: 118872606
• Molecular Formula: C32H48N2O5
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.36
• IUPAC Name: 2-pyrrolidin-1-ylethyl 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-methylcarbamate
• SMILES: CN(C(=O)OCCN1CCCC1)[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1
• InChI: InChI=1S/C32H48N2O5/c1-30-13-10-24(33(3)29(36)38-19-18-34-16-4-5-17-34)20-23(30)7-8-27-26(30)11-14-31(2)25(12-15-32(27,31)37)22-6-9-28(35)39-21-22/h6,9,21,23-27,37H,4-5,7-8,10-20H2,1-3H3/t23-,24+,25-,26+,27-,30+,31-,32+/m1/s1
• InChIKey: GMKMYFZOKKCHPF-HBKNLTQJSA-N
• XLogP: 5.41
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl 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-methylcarbamate?

The IUPAC name of 2-pyrrolidin-1-ylethyl 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-methylcarbamate (CID 118872606) is 2-pyrrolidin-1-ylethyl 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-methylcarbamate.

What is the SMILES notation for 2-pyrrolidin-1-ylethyl 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-methylcarbamate?

The canonical SMILES for 2-pyrrolidin-1-ylethyl 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-methylcarbamate is CN(C(=O)OCCN1CCCC1)[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1.

What is the InChIKey of 2-pyrrolidin-1-ylethyl 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-methylcarbamate?

The InChIKey is GMKMYFZOKKCHPF-HBKNLTQJSA-N. The full InChI is InChI=1S/C32H48N2O5/c1-30-13-10-24(33(3)29(36)38-19-18-34-16-4-5-17-34)20-23(30)7-8-27-26(30)11-14-31(2)25(12-15-32(27,31)37)22-6-9-28(35)39-21-22/h6,9,21,23-27,37H,4-5,7-8,10-20H2,1-3H3/t23-,24+,25-,26+,27-,30+,31-,32+/m1/s1.

What are the key properties of 2-pyrrolidin-1-ylethyl 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-methylcarbamate?

2-pyrrolidin-1-ylethyl 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-methylcarbamate has a molecular weight of 540.75 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrrolidin-1-ylethyl 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-methylcarbamate is sourced from PubChem (CID 118872606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).