(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid

C39H62O8 — CID 164612953

About (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid

(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid (PubChem CID 164612953) has the molecular formula C39H62O8 and a molecular weight of 658.92 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid
• PubChem CID: 164612953
• Molecular Formula: C39H62O8
• Molecular Weight: 658.92 g/mol
• Exact Mass: 658.44
• IUPAC Name: (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid
• SMILES: C[C@H]1[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]5[C@@H]4C[C@H](O)[C@@H]3C2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C39H62O8/c1-21(8-12-33(41)42)26-10-11-29-25-20-32(40)31-19-24(13-16-37(31,5)30(25)14-17-36(26,29)4)43-34-23(3)28-9-7-22(2)27-15-18-38(6)45-35(44-34)39(27,28)47-46-38/h21-32,34-35,40H,7-20H2,1-6H3,(H,41,42)/t21-,22-,23-,24-,25+,26-,27+,28+,29+,30+,31+,32+,34+,35-,36-,37-,38+,39-/m1/s1
• InChIKey: ZIINWKOITYBTBX-QFXSOFMZSA-N
• XLogP: 7.71
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.92
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid?

The IUPAC name of (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid (CID 164612953) is (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid?

The canonical SMILES for (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid is C[C@H]1[C@@H](O[C@@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]5[C@@H]4C[C@H](O)[C@@H]3C2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid?

The InChIKey is ZIINWKOITYBTBX-QFXSOFMZSA-N. The full InChI is InChI=1S/C39H62O8/c1-21(8-12-33(41)42)26-10-11-29-25-20-32(40)31-19-24(13-16-37(31,5)30(25)14-17-36(26,29)4)43-34-23(3)28-9-7-22(2)27-15-18-38(6)45-35(44-34)39(27,28)47-46-38/h21-32,34-35,40H,7-20H2,1-6H3,(H,41,42)/t21-,22-,23-,24-,25+,26-,27+,28+,29+,30+,31+,32+,34+,35-,36-,37-,38+,39-/m1/s1.

What are the key properties of (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid?

(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid has a molecular weight of 658.92 g/mol, XLogP of 7.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-[[(1S,4S,5R,8S,9R,10S,12R,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]pentanoic acid is sourced from PubChem (CID 164612953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).