(2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C33H53NO12 — CID 171381650

About (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 171381650) has the molecular formula C33H53NO12 and a molecular weight of 655.78 g/mol. Its IUPAC name is (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171381650
• Molecular Formula: C33H53NO12
• Molecular Weight: 655.78 g/mol
• Exact Mass: 655.36
• IUPAC Name: (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C[C@H](CCC(=O)NCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• InChI: InChI=1S/C33H53NO12/c1-15(4-7-23(37)34-11-9-24(38)39)18-5-6-19-25-20(14-22(36)33(18,19)3)32(2)10-8-17(12-16(32)13-21(25)35)45-31-28(42)26(40)27(41)29(46-31)30(43)44/h15-22,25-29,31,35-36,40-42H,4-14H2,1-3H3,(H,34,37)(H,38,39)(H,43,44)/t15-,16+,17-,18-,19+,20+,21-,22+,25+,26?,27+,28-,29+,31-,32+,33-/m1/s1
• InChIKey: KQSCKQRKYXKNDE-XLGCWKGCSA-N
• XLogP: 0.87
• TPSA: 223.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.78
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 171381650) is (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C[C@H](CCC(=O)NCCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]5O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.

What is the InChIKey of (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KQSCKQRKYXKNDE-XLGCWKGCSA-N. The full InChI is InChI=1S/C33H53NO12/c1-15(4-7-23(37)34-11-9-24(38)39)18-5-6-19-25-20(14-22(36)33(18,19)3)32(2)10-8-17(12-16(32)13-21(25)35)45-31-28(42)26(40)27(41)29(46-31)30(43)44/h15-22,25-29,31,35-36,40-42H,4-14H2,1-3H3,(H,34,37)(H,38,39)(H,43,44)/t15-,16+,17-,18-,19+,20+,21-,22+,25+,26?,27+,28-,29+,31-,32+,33-/m1/s1.

What are the key properties of (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 655.78 g/mol, XLogP of 0.87, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5R,6R)-6-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-(2-carboxyethylamino)-5-oxopentan-2-yl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171381650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).