3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C54H82O29 — CID 162810788

About 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 162810788) has the molecular formula C54H82O29 and a molecular weight of 1195.22 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 162810788
• Molecular Formula: C54H82O29
• Molecular Weight: 1195.22 g/mol
• Exact Mass: 1194.49
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O[C@@H]6O[C@H](COC(=O)C=CC7CCC(O)C(O)C7)[C@@H](O)[C@H](O)[C@H]6O)C(O)C5)[C@@H](O)[C@H](O)[C@H]4O)CC3OC2C2CCC(O)CC2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C54H82O29/c55-25-7-5-24(6-8-25)51-34(80-54-50(73)47(70)44(67)37(83-54)21-76-41(64)18-38(60)61)17-27-29(57)15-26(16-33(27)78-51)77-52-48(71)45(68)42(65)35(81-52)19-74-40(63)12-4-23-2-10-32(31(59)14-23)79-53-49(72)46(69)43(66)36(82-53)20-75-39(62)11-3-22-1-9-28(56)30(58)13-22/h3-4,11-12,22-37,42-59,65-73H,1-2,5-10,13-21H2,(H,60,61)/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,50-,51?,52-,53-,54-/m1/s1
• InChIKey: UVEKAARXMPNVHJ-UZFPCUEVSA-N
• XLogP: -5.06
• TPSA: 464.03 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.22
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 162810788) is 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2CC3C(O)CC(O[C@@H]4O[C@H](COC(=O)C=CC5CCC(O[C@@H]6O[C@H](COC(=O)C=CC7CCC(O)C(O)C7)[C@@H](O)[C@H](O)[C@H]6O)C(O)C5)[C@@H](O)[C@H](O)[C@H]4O)CC3OC2C2CCC(O)CC2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is UVEKAARXMPNVHJ-UZFPCUEVSA-N. The full InChI is InChI=1S/C54H82O29/c55-25-7-5-24(6-8-25)51-34(80-54-50(73)47(70)44(67)37(83-54)21-76-41(64)18-38(60)61)17-27-29(57)15-26(16-33(27)78-51)77-52-48(71)45(68)42(65)35(81-52)19-74-40(63)12-4-23-2-10-32(31(59)14-23)79-53-49(72)46(69)43(66)36(82-53)20-75-39(62)11-3-22-1-9-28(56)30(58)13-22/h3-4,11-12,22-37,42-59,65-73H,1-2,5-10,13-21H2,(H,60,61)/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,42-,43-,44-,45+,46+,47+,48-,49-,50-,51?,52-,53-,54-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1195.22 g/mol, XLogP of -5.06, 19 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6R)-6-[[7-[(2R,3R,4S,5S,6R)-6-[3-[4-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxycyclohexyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162810788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).