[2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate

C31H45NO6 — CID 67349874

About [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate

[2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate (PubChem CID 67349874) has the molecular formula C31H45NO6 and a molecular weight of 527.70 g/mol. Its IUPAC name is [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate
• PubChem CID: 67349874
• Molecular Formula: C31H45NO6
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.32
• IUPAC Name: [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate
• SMILES: C[C@]12CC[C@H](C(COC(=O)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/C31H45NO6/c1-29-12-9-20(26(19-38-28(34)35)32-15-3-4-16-32)17-22(29)6-7-25-24(29)10-13-30(2)23(11-14-31(25,30)36)21-5-8-27(33)37-18-21/h5,8,18,20,22-26,36H,3-4,6-7,9-17,19H2,1-2H3,(H,34,35)/t20-,22+,23+,24-,25+,26?,29-,30+,31-/m0/s1
• InChIKey: HUZFXWQHGDIZSK-QNANPZGMSA-N
• XLogP: 5.66
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate?

The IUPAC name of [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate (CID 67349874) is [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate.

What is the SMILES notation for [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate?

The canonical SMILES for [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate is C[C@]12CC[C@H](C(COC(=O)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 [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate?

The InChIKey is HUZFXWQHGDIZSK-QNANPZGMSA-N. The full InChI is InChI=1S/C31H45NO6/c1-29-12-9-20(26(19-38-28(34)35)32-15-3-4-16-32)17-22(29)6-7-25-24(29)10-13-30(2)23(11-14-31(25,30)36)21-5-8-27(33)37-18-21/h5,8,18,20,22-26,36H,3-4,6-7,9-17,19H2,1-2H3,(H,34,35)/t20-,22+,23+,24-,25+,26?,29-,30+,31-/m0/s1.

What are the key properties of [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate?

[2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate has a molecular weight of 527.70 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(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]-2-pyrrolidin-1-ylethyl] hydrogen carbonate is sourced from PubChem (CID 67349874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).