(2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid

C64H95O42+ — CID 162813502

About (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid

(2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid (PubChem CID 162813502) has the molecular formula C64H95O42+ and a molecular weight of 1536.42 g/mol. Its IUPAC name is (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid
• PubChem CID: 162813502
• Molecular Formula: C64H95O42+
• Molecular Weight: 1536.42 g/mol
• Exact Mass: 1535.53
• IUPAC Name: (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid
• SMILES: O=C(C=CC1CCC(O)C(O)C1)OC[C@H]1O[C@@H](OC2CC(O)C3CC(O[C@@H]4O[C@H](COC(=O)CC(=O)O[C@H](C(=O)O)[C@@H](O)C(=O)O)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C=CC4CCC(O)C(O)C4)C(C4CC(O)C(O)C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C4)[OH+]C3C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C64H94O42/c65-17-34-42(77)47(82)56(103-38(73)8-4-21-2-6-26(67)29(70)10-21)64(100-34)106-57-48(83)44(79)36(19-95-39(74)16-40(75)104-55(60(92)93)52(87)58(88)89)102-63(57)99-33-15-24-27(68)13-23(96-61-50(85)45(80)43(78)35(101-61)18-94-37(72)7-3-20-1-5-25(66)28(69)9-20)14-31(24)97-53(33)22-11-30(71)41(76)32(12-22)98-62-51(86)46(81)49(84)54(105-62)59(90)91/h3-4,7-8,20-36,41-57,61-71,76-87H,1-2,5-6,9-19H2,(H,88,89)(H,90,91)(H,92,93)/p+1/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,41?,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53?,54+,55+,56-,57-,61-,62-,63-,64+/m1/s1
• InChIKey: ZZKFLGFLFATCQJ-WXHCWIHNSA-O
• XLogP: -11.33
• TPSA: 688.11 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.42
LogP ≤ 5	-11.33
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid?

The IUPAC name of (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid (CID 162813502) is (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid.

What is the SMILES notation for (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid?

The canonical SMILES for (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid is O=C(C=CC1CCC(O)C(O)C1)OC[C@H]1O[C@@H](OC2CC(O)C3CC(O[C@@H]4O[C@H](COC(=O)CC(=O)O[C@H](C(=O)O)[C@@H](O)C(=O)O)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)C=CC4CCC(O)C(O)C4)C(C4CC(O)C(O)C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C4)[OH+]C3C2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid?

The InChIKey is ZZKFLGFLFATCQJ-WXHCWIHNSA-O. The full InChI is InChI=1S/C64H94O42/c65-17-34-42(77)47(82)56(103-38(73)8-4-21-2-6-26(67)29(70)10-21)64(100-34)106-57-48(83)44(79)36(19-95-39(74)16-40(75)104-55(60(92)93)52(87)58(88)89)102-63(57)99-33-15-24-27(68)13-23(96-61-50(85)45(80)43(78)35(101-61)18-94-37(72)7-3-20-1-5-25(66)28(69)9-20)14-31(24)97-53(33)22-11-30(71)41(76)32(12-22)98-62-51(86)46(81)49(84)54(105-62)59(90)91/h3-4,7-8,20-36,41-57,61-71,76-87H,1-2,5-6,9-19H2,(H,88,89)(H,90,91)(H,92,93)/p+1/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34-,35-,36-,41?,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53?,54+,55+,56-,57-,61-,62-,63-,64+/m1/s1.

What are the key properties of (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid?

(2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid has a molecular weight of 1536.42 g/mol, XLogP of -11.33, 26 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[3-[[(2R,3R,4S,5R,6R)-6-[[2-[3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxycyclohexyl]-7-[(2R,3R,4S,5S,6R)-6-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxycyclohexyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-oxopropanoyl]oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 162813502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).