(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-hydroxycyclohexyl]-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-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

C64H94O41 — CID 162886003

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-hydroxycyclohexyl]-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-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-hydroxycyclohexyl]-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-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 162886003) has the molecular formula C64H94O41 and a molecular weight of 1519.42 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-hydroxycyclohexyl]-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-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-hydroxycyclohexyl]-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-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: 162886003
• Molecular Formula: C64H94O41
• Molecular Weight: 1519.42 g/mol
• Exact Mass: 1518.53
• 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-hydroxycyclohexyl]-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-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(C4CCC(O)C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C4)OC3C2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C64H94O41/c65-18-35-42(76)47(81)56(102-39(73)10-4-22-2-7-27(67)31(71)12-22)64(99-35)105-57-48(82)44(78)37(20-94-40(74)17-41(75)103-55(60(91)92)52(86)58(87)88)101-63(57)98-34-16-25-29(69)14-24(95-61-50(84)45(79)43(77)36(100-61)19-93-38(72)9-3-21-1-6-26(66)30(70)11-21)15-32(25)96-53(34)23-5-8-28(68)33(13-23)97-62-51(85)46(80)49(83)54(104-62)59(89)90/h3-4,9-10,21-37,42-57,61-71,76-86H,1-2,5-8,11-20H2,(H,87,88)(H,89,90)(H,91,92)/t21?,22?,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+,55+,56-,57-,61-,62-,63-,64+/m1/s1
• InChIKey: QGYXJXRFDADEOU-NQCJTGCDSA-N
• XLogP: -9.81
• TPSA: 664.31 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.42
LogP ≤ 5	-9.81
H-Bond Donors ≤ 5	21
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': '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-hydroxycyclohexyl]-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-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-hydroxycyclohexyl]-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-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 162886003) 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-hydroxycyclohexyl]-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-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-hydroxycyclohexyl]-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-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-hydroxycyclohexyl]-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-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(C4CCC(O)C(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)C4)OC3C2)[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-hydroxycyclohexyl]-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-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 QGYXJXRFDADEOU-NQCJTGCDSA-N. The full InChI is InChI=1S/C64H94O41/c65-18-35-42(76)47(81)56(102-39(73)10-4-22-2-7-27(67)31(71)12-22)64(99-35)105-57-48(82)44(78)37(20-94-40(74)17-41(75)103-55(60(91)92)52(86)58(87)88)101-63(57)98-34-16-25-29(69)14-24(95-61-50(84)45(79)43(77)36(100-61)19-93-38(72)9-3-21-1-6-26(66)30(70)11-21)15-32(25)96-53(34)23-5-8-28(68)33(13-23)97-62-51(85)46(80)49(83)54(104-62)59(89)90/h3-4,9-10,21-37,42-57,61-71,76-86H,1-2,5-8,11-20H2,(H,87,88)(H,89,90)(H,91,92)/t21?,22?,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+,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-hydroxycyclohexyl]-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-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-hydroxycyclohexyl]-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-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 1519.42 g/mol, XLogP of -9.81, 26 rotatable bonds, 21 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-hydroxycyclohexyl]-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-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 162886003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).