(2S,3S,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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

C30H48O10 — CID 54536085

About (2S,3S,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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 54536085) has the molecular formula C30H48O10 and a molecular weight of 568.70 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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: 54536085
• Molecular Formula: C30H48O10
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.32
• IUPAC Name: (2S,3S,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(31)20-12-15(8-10-30(20,3)19(16)9-11-29(17,18)2)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16+,17-,18+,19+,20?,21+,23+,24+,25-,26+,28?,29-,30-/m1/s1
• InChIKey: YZWLAOJIDABTSJ-UNJUFMBTSA-N
• XLogP: 2.39
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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 54536085) is (2S,3S,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](OC5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3S,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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 YZWLAOJIDABTSJ-UNJUFMBTSA-N. The full InChI is InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(31)20-12-15(8-10-30(20,3)19(16)9-11-29(17,18)2)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16+,17-,18+,19+,20?,21+,23+,24+,25-,26+,28?,29-,30-/m1/s1.

What are the key properties of (2S,3S,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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 568.70 g/mol, XLogP of 2.39, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[[(3R,6S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-6-hydroxy-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 54536085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).