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

C30H47N3O5 — CID 90009623

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

(2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide (PubChem CID 90009623) has the molecular formula C30H47N3O5 and a molecular weight of 529.72 g/mol. Its IUPAC name is (2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide
• PubChem CID: 90009623
• Molecular Formula: C30H47N3O5
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.35
• IUPAC Name: (2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide
• SMILES: CN(C(=O)N1CCNC[C@H]1CO)[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1
• InChI: InChI=1S/C30H47N3O5/c1-28-9-6-21(32(3)27(36)33-13-12-31-16-22(33)17-34)15-20(28)4-5-25-24(28)7-10-29(2)23(8-11-30(25,29)37)19-14-26(35)38-18-19/h14,20-25,31,34,37H,4-13,15-18H2,1-3H3/t20-,21+,22+,23-,24+,25-,28+,29-,30+/m1/s1
• InChIKey: KKIIHWQVPKZJHF-JKWDUMQXSA-N
• XLogP: 2.93
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide (CID 90009623) is (2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide.

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

The canonical SMILES for (2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide is CN(C(=O)N1CCNC[C@H]1CO)[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1.

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

The InChIKey is KKIIHWQVPKZJHF-JKWDUMQXSA-N. The full InChI is InChI=1S/C30H47N3O5/c1-28-9-6-21(32(3)27(36)33-13-12-31-16-22(33)17-34)15-20(28)4-5-25-24(28)7-10-29(2)23(8-11-30(25,29)37)19-14-26(35)38-18-19/h14,20-25,31,34,37H,4-13,15-18H2,1-3H3/t20-,21+,22+,23-,24+,25-,28+,29-,30+/m1/s1.

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

(2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide has a molecular weight of 529.72 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-(hydroxymethyl)-N-methylpiperazine-1-carboxamide is sourced from PubChem (CID 90009623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).