(2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C40H60O13 — CID 162936111

About (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 162936111) has the molecular formula C40H60O13 and a molecular weight of 748.91 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 162936111
• Molecular Formula: C40H60O13
• Molecular Weight: 748.91 g/mol
• Exact Mass: 748.40
• IUPAC Name: (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@]6(C)CC[C@@]5(C(=O)O)[C@H]6C[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,32+,33-,36+,37-,38+,39+,40-/m0/s1
• InChIKey: BXKCSGRUPJSGIF-WNHYXZMZSA-N
• XLogP: 2.83
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.91
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 162936111) is (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@]6(C)CC[C@@]5(C(=O)O)[C@H]6C[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is BXKCSGRUPJSGIF-WNHYXZMZSA-N. The full InChI is InChI=1S/C40H60O13/c1-35(2)21-9-12-38(5)22(8-7-18-19-15-36(3)13-14-40(19,34(48)49)23(36)16-39(18,38)6)37(21,4)11-10-24(35)51-33-30(27(44)26(43)29(52-33)31(46)47)53-32-28(45)25(42)20(41)17-50-32/h7,19-30,32-33,41-45H,8-17H2,1-6H3,(H,46,47)(H,48,49)/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,32+,33-,36+,37-,38+,39+,40-/m0/s1.

What are the key properties of (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 748.91 g/mol, XLogP of 2.83, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6S)-6-[[(1R,2S,4S,5R,8R,10S,14R,15R,18S,20R)-5-carboxy-1,2,8,15,19,19-hexamethyl-18-hexacyclo[12.8.0.02,11.04,8.05,10.015,20]docos-11-enyl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162936111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).