2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid

C42H67NO10 — CID 160523629

About 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid

2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid (PubChem CID 160523629) has the molecular formula C42H67NO10 and a molecular weight of 746.00 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
• PubChem CID: 160523629
• Molecular Formula: C42H67NO10
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.48
• IUPAC Name: 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)CC4C[C@H](OC5OC6O[C@]7(C)CCC8[C@H](C)CC[C@@H]([C@H]5C)[C@@]68OO7)CC[C@]4(C)C3C[C@H](O)[C@@]21C)C(=O)O
• InChI: InChI=1S/C42H67NO10/c1-21(9-13-34(46)43-24(4)36(47)48)27-11-12-30-35-31(20-33(45)41(27,30)7)39(5)16-14-26(18-25(39)19-32(35)44)49-37-23(3)29-10-8-22(2)28-15-17-40(6)51-38(50-37)42(28,29)53-52-40/h21-33,35,37-38,44-45H,8-20H2,1-7H3,(H,43,46)(H,47,48)/t21-,22-,23-,24?,25?,26-,27-,28?,29+,30?,31?,32?,33+,35?,37?,38?,39+,40+,41-,42-/m1/s1
• InChIKey: ZYERFXQZFHLSSL-MXVVRKMRSA-N
• XLogP: 6.19
• TPSA: 153.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid?

The IUPAC name of 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid (CID 160523629) is 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid is CC(NC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)CC4C[C@H](OC5OC6O[C@]7(C)CCC8[C@H](C)CC[C@@H]([C@H]5C)[C@@]68OO7)CC[C@]4(C)C3C[C@H](O)[C@@]21C)C(=O)O.

What is the InChIKey of 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid?

The InChIKey is ZYERFXQZFHLSSL-MXVVRKMRSA-N. The full InChI is InChI=1S/C42H67NO10/c1-21(9-13-34(46)43-24(4)36(47)48)27-11-12-30-35-31(20-33(45)41(27,30)7)39(5)16-14-26(18-25(39)19-32(35)44)49-37-23(3)29-10-8-22(2)28-15-17-40(6)51-38(50-37)42(28,29)53-52-40/h21-33,35,37-38,44-45H,8-20H2,1-7H3,(H,43,46)(H,47,48)/t21-,22-,23-,24?,25?,26-,27-,28?,29+,30?,31?,32?,33+,35?,37?,38?,39+,40+,41-,42-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid?

2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid has a molecular weight of 746.00 g/mol, XLogP of 6.19, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(3R,10S,12S,13R,17R)-7,12-dihydroxy-10,13-dimethyl-3-[[(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 160523629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).