[(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

C56H60N4O20 — CID 158887022

About [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

[(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 158887022) has the molecular formula C56H60N4O20 and a molecular weight of 1109.10 g/mol. Its IUPAC name is [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 158887022
• Molecular Formula: C56H60N4O20
• Molecular Weight: 1109.10 g/mol
• Exact Mass: 1108.38
• IUPAC Name: [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: CO[C@@H]1C(OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4[nH]cc(C(=O)Cc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](CO)[C@H](OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C56H60N4O20/c1-22-11-15-32(58-22)50(69)77-45-31(21-61)55(6,7)79-53(41(45)65)73-35-17-13-27-39(63)29(49(68)75-43(27)25(35)4)19-34(62)30-20-57-37(24(30)3)48(67)60-38-40(64)28-14-18-36(26(5)44(28)76-52(38)71)74-54-42(66)46(47(72-10)56(8,9)80-54)78-51(70)33-16-12-23(2)59-33/h11-18,20,31,41-42,45-47,53-54,57-59,61,63-66H,19,21H2,1-10H3,(H,60,67)/t31-,41?,42+,45+,46?,47-,53-,54-/m1/s1
• InChIKey: SXTSUQJXSPUUMV-WQQSKDRLSA-N
• XLogP: 5.34
• TPSA: 353.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.10
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 158887022) is [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is CO[C@@H]1C(OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4[nH]cc(C(=O)Cc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](CO)[C@H](OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is SXTSUQJXSPUUMV-WQQSKDRLSA-N. The full InChI is InChI=1S/C56H60N4O20/c1-22-11-15-32(58-22)50(69)77-45-31(21-61)55(6,7)79-53(41(45)65)73-35-17-13-27-39(63)29(49(68)75-43(27)25(35)4)19-34(62)30-20-57-37(24(30)3)48(67)60-38-40(64)28-14-18-36(26(5)44(28)76-52(38)71)74-54-42(66)46(47(72-10)56(8,9)80-54)78-51(70)33-16-12-23(2)59-33/h11-18,20,31,41-42,45-47,53-54,57-59,61,63-66H,19,21H2,1-10H3,(H,60,67)/t31-,41?,42+,45+,46?,47-,53-,54-/m1/s1.

What are the key properties of [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

[(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1109.10 g/mol, XLogP of 5.34, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-5-hydroxy-6-[4-hydroxy-3-[2-[5-[[4-hydroxy-7-[(2R,3S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrol-3-yl]-2-oxoethyl]-8-methyl-2-oxochromen-7-yl]oxy-3-(hydroxymethyl)-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 158887022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).