(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid

C39H62O9 — CID 153452334

About (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid

(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid (PubChem CID 153452334) has the molecular formula C39H62O9 and a molecular weight of 674.92 g/mol. Its IUPAC name is (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid
• PubChem CID: 153452334
• Molecular Formula: C39H62O9
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.44
• IUPAC Name: (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid
• SMILES: C[C@H]1C(OC2CC3C[C@H](O)CC[C@]3(C)C3C[C@H](O)[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(=O)O)C23)OC2OC3(C)CCC4[C@H](C)CCC1[C@@]24OO3
• InChI: InChI=1S/C39H62O9/c1-20(8-12-32(42)43)25-10-11-28-33-29(19-31(41)38(25,28)6)36(4)15-13-24(40)17-23(36)18-30(33)44-34-22(3)27-9-7-21(2)26-14-16-37(5)46-35(45-34)39(26,27)48-47-37/h20-31,33-35,40-41H,7-19H2,1-6H3,(H,42,43)/t20-,21-,22-,23?,24-,25-,26?,27?,28?,29?,30?,31+,33?,34?,35?,36+,37?,38-,39-/m1/s1
• InChIKey: YFGYGIWQERMKQN-CWZXXNEXSA-N
• XLogP: 6.68
• TPSA: 123.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid?

The IUPAC name of (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid (CID 153452334) is (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid.

What is the SMILES notation for (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid?

The canonical SMILES for (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid is C[C@H]1C(OC2CC3C[C@H](O)CC[C@]3(C)C3C[C@H](O)[C@@]4(C)C(CC[C@@H]4[C@H](C)CCC(=O)O)C23)OC2OC3(C)CCC4[C@H](C)CCC1[C@@]24OO3.

What is the InChIKey of (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid?

The InChIKey is YFGYGIWQERMKQN-CWZXXNEXSA-N. The full InChI is InChI=1S/C39H62O9/c1-20(8-12-32(42)43)25-10-11-28-33-29(19-31(41)38(25,28)6)36(4)15-13-24(40)17-23(36)18-30(33)44-34-22(3)27-9-7-21(2)26-14-16-37(5)46-35(45-34)39(26,27)48-47-37/h20-31,33-35,40-41H,7-19H2,1-6H3,(H,42,43)/t20-,21-,22-,23?,24-,25-,26?,27?,28?,29?,30?,31+,33?,34?,35?,36+,37?,38-,39-/m1/s1.

What are the key properties of (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid?

(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid has a molecular weight of 674.92 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-7-[[(5R,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]pentanoic acid is sourced from PubChem (CID 153452334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).