N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide

C48H81NO17 — CID 102303462

About N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide

N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide (PubChem CID 102303462) has the molecular formula C48H81NO17 and a molecular weight of 944.17 g/mol. Its IUPAC name is N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide.

Molecular Properties

• Compound Name: N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide
• PubChem CID: 102303462
• Molecular Formula: C48H81NO17
• Molecular Weight: 944.17 g/mol
• Exact Mass: 943.55
• IUPAC Name: N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide
• SMILES: CCCC(=O)NCC(C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C48H81NO17/c1-7-8-34(54)49-19-22(2)9-12-30(51)23(3)35-31(52)18-29-27-11-10-25-17-26(13-15-47(25,5)28(27)14-16-48(29,35)6)63-45-41(60)39(58)42(33(20-50)64-45)65-46-43(38(57)36(55)24(4)62-46)66-44-40(59)37(56)32(53)21-61-44/h22-29,31-33,35-46,50,52-53,55-60H,7-21H2,1-6H3,(H,49,54)/t22?,23-,24+,25+,26+,27-,28+,29+,31-,32-,33-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45-,46+,47+,48+/m1/s1
• InChIKey: ZHQCXRFCPPZKIJ-XMRRQRFYSA-N
• XLogP: 0.65
• TPSA: 283.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.17
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide?

The IUPAC name of N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide (CID 102303462) is N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide.

What is the SMILES notation for N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide?

The canonical SMILES for N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide is CCCC(=O)NCC(C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide?

The InChIKey is ZHQCXRFCPPZKIJ-XMRRQRFYSA-N. The full InChI is InChI=1S/C48H81NO17/c1-7-8-34(54)49-19-22(2)9-12-30(51)23(3)35-31(52)18-29-27-11-10-25-17-26(13-15-47(25,5)28(27)14-16-48(29,35)6)63-45-41(60)39(58)42(33(20-50)64-45)65-46-43(38(57)36(55)24(4)62-46)66-44-40(59)37(56)32(53)21-61-44/h22-29,31-33,35-46,50,52-53,55-60H,7-21H2,1-6H3,(H,49,54)/t22?,23-,24+,25+,26+,27-,28+,29+,31-,32-,33-,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45-,46+,47+,48+/m1/s1.

What are the key properties of N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide?

N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide has a molecular weight of 944.17 g/mol, XLogP of 0.65, 16 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]butanamide is sourced from PubChem (CID 102303462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).