(2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C41H66O11 — CID 162881078

About (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 162881078) has the molecular formula C41H66O11 and a molecular weight of 734.97 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162881078
• Molecular Formula: C41H66O11
• Molecular Weight: 734.97 g/mol
• Exact Mass: 734.46
• IUPAC Name: (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)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]7O[C@@H](CO)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12
• InChI: InChI=1S/C41H66O11/c1-20(2)21-11-14-38(5)17-18-40(7)22(27(21)38)9-10-25-39(6)15-13-26(37(3,4)24(39)12-16-41(25,40)8)50-36-31(46)29(44)32(33(52-36)34(47)48)51-35-30(45)28(43)23(19-42)49-35/h21-33,35-36,42-46H,1,9-19H2,2-8H3,(H,47,48)/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30-,31-,32+,33+,35+,36-,38+,39+,40-,41-/m0/s1
• InChIKey: ZEKNDHCZXIBBRO-QJIXFGJESA-N
• XLogP: 4.40
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.97
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 162881078) is (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C)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]7O[C@@H](CO)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]12.

What is the InChIKey of (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is ZEKNDHCZXIBBRO-QJIXFGJESA-N. The full InChI is InChI=1S/C41H66O11/c1-20(2)21-11-14-38(5)17-18-40(7)22(27(21)38)9-10-25-39(6)15-13-26(37(3,4)24(39)12-16-41(25,40)8)50-36-31(46)29(44)32(33(52-36)34(47)48)51-35-30(45)28(43)23(19-42)49-35/h21-33,35-36,42-46H,1,9-19H2,2-8H3,(H,47,48)/t21-,22+,23-,24+,25+,26-,27-,28+,29-,30-,31-,32+,33+,35+,36-,38+,39+,40-,41-/m0/s1.

What are the key properties of (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 734.97 g/mol, XLogP of 4.40, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6S)-6-[[(1R,3aR,5aS,5bS,7aS,9S,11aS,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-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-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162881078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).