(2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C36H56O10 — CID 51017973

About (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 51017973) has the molecular formula C36H56O10 and a molecular weight of 648.83 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 51017973
• Molecular Formula: C36H56O10
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.39
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C12
• InChI: InChI=1S/C36H56O10/c1-18(2)19-9-14-36(31(43)44)16-15-34(5)20(24(19)36)7-8-22-32(3)12-11-23(33(4,17-37)21(32)10-13-35(22,34)6)45-30-27(40)25(38)26(39)28(46-30)29(41)42/h19-28,30,37-40H,1,7-17H2,2-6H3,(H,41,42)(H,43,44)/t19?,20-,21?,22-,23+,24?,25+,26+,27-,28+,30-,32+,33+,34-,35-,36+/m1/s1
• InChIKey: UJAPTYDRXNDOKQ-SASDNVFPSA-N
• XLogP: 3.98
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 51017973) is (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C12.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UJAPTYDRXNDOKQ-SASDNVFPSA-N. The full InChI is InChI=1S/C36H56O10/c1-18(2)19-9-14-36(31(43)44)16-15-34(5)20(24(19)36)7-8-22-32(3)12-11-23(33(4,17-37)21(32)10-13-35(22,34)6)45-30-27(40)25(38)26(39)28(46-30)29(41)42/h19-28,30,37-40H,1,7-17H2,2-6H3,(H,41,42)(H,43,44)/t19?,20-,21?,22-,23+,24?,25+,26+,27-,28+,30-,32+,33+,34-,35-,36+/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 648.83 g/mol, XLogP of 3.98, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(3aS,5aR,5bR,8R,9S,11aR,11bR,13aR)-3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 51017973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).