(3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid

C57H90O28 — CID 101243944

About (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid

(3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid (PubChem CID 101243944) has the molecular formula C57H90O28 and a molecular weight of 1223.32 g/mol. Its IUPAC name is (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
• PubChem CID: 101243944
• Molecular Formula: C57H90O28
• Molecular Weight: 1223.32 g/mol
• Exact Mass: 1222.56
• IUPAC Name: (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid
• SMILES: CC(C(=O)O)[C@H]1[C@H](C(=O)O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O[C@@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
• InChI: InChI=1S/C57H90O28/c1-20(45(73)74)29-30(46(75)76)57(19-60)22(15-52(29,2)3)21-9-10-27-54(6)13-12-28(53(4,5)26(54)11-14-55(27,7)56(21,8)43(71)44(57)72)81-51-42(84-50-38(69)35(66)33(64)25(17-59)80-50)40(82-49-37(68)34(65)32(63)24(16-58)79-49)39(70)41(83-51)47(77)85-48-36(67)31(62)23(61)18-78-48/h9,20,22-44,48-51,58-72H,10-19H2,1-8H3,(H,73,74)(H,75,76)/t20?,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44+,48-,49-,50-,51+,54-,55+,56-,57+/m0/s1
• InChIKey: MGEYMWVPQSTTOF-HSYMGDNKSA-N
• XLogP: -4.20
• TPSA: 468.96 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.32
LogP ≤ 5	-4.20
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?

The IUPAC name of (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid (CID 101243944) is (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid.

What is the SMILES notation for (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?

The canonical SMILES for (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid is CC(C(=O)O)[C@H]1[C@H](C(=O)O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O[C@@H]7OC[C@@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C.

What is the InChIKey of (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?

The InChIKey is MGEYMWVPQSTTOF-HSYMGDNKSA-N. The full InChI is InChI=1S/C57H90O28/c1-20(45(73)74)29-30(46(75)76)57(19-60)22(15-52(29,2)3)21-9-10-27-54(6)13-12-28(53(4,5)26(54)11-14-55(27,7)56(21,8)43(71)44(57)72)81-51-42(84-50-38(69)35(66)33(64)25(17-59)80-50)40(82-49-37(68)34(65)32(63)24(16-58)79-49)39(70)41(83-51)47(77)85-48-36(67)31(62)23(61)18-78-48/h9,20,22-44,48-51,58-72H,10-19H2,1-8H3,(H,73,74)(H,75,76)/t20?,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44+,48-,49-,50-,51+,54-,55+,56-,57+/m0/s1.

What are the key properties of (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid?

(3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid has a molecular weight of 1223.32 g/mol, XLogP of -4.20, 14 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3-(1-carboxyethyl)-5,6-dihydroxy-10-[(2R,3R,4S,5S,6S)-5-hydroxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyloxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4-carboxylic acid is sourced from PubChem (CID 101243944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).