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

C53H53Cl2N5O19 — CID 54747386

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

[(3R,6S)-6-[8-chloro-3-[[4-[[8-chloro-4-hydroxy-6-[(2S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-2-oxochromen-3-yl]carbamoyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-4-hydroxy-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54747386) has the molecular formula C53H53Cl2N5O19 and a molecular weight of 1134.93 g/mol. Its IUPAC name is [(3R,6S)-6-[8-chloro-3-[[4-[[8-chloro-4-hydroxy-6-[(2S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-2-oxochromen-3-yl]carbamoyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-4-hydroxy-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,6S)-6-[8-chloro-3-[[4-[[8-chloro-4-hydroxy-6-[(2S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-2-oxochromen-3-yl]carbamoyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-4-hydroxy-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 54747386
• Molecular Formula: C53H53Cl2N5O19
• Molecular Weight: 1134.93 g/mol
• Exact Mass: 1133.27
• IUPAC Name: [(3R,6S)-6-[8-chloro-3-[[4-[[8-chloro-4-hydroxy-6-[(2S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-2-oxochromen-3-yl]carbamoyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-4-hydroxy-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: CO[C@@H]1C(OC(=O)c2ccc(C)[nH]2)C[C@H](Oc2ccc3c(O)c(NC(=O)c4[nH]cc(C(=O)Nc5c(O)c6cc(O[C@H]7OC(C)(C)[C@H](OC)C(OC(=O)c8ccc(C)[nH]8)C7O)cc(Cl)c6oc5=O)c4C)c(=O)oc3c2Cl)OC1(C)C
• InChI: InChI=1S/C53H53Cl2N5O19/c1-20-10-13-28(57-20)47(66)74-31-18-32(78-52(4,5)43(31)70-8)73-30-15-12-24-37(61)35(50(69)76-41(24)33(30)55)60-46(65)34-22(3)26(19-56-34)45(64)59-36-38(62)25-16-23(17-27(54)40(25)75-49(36)68)72-51-39(63)42(44(71-9)53(6,7)79-51)77-48(67)29-14-11-21(2)58-29/h10-17,19,31-32,39,42-44,51,56-58,61-63H,18H2,1-9H3,(H,59,64)(H,60,65)/t31?,32-,39?,42?,43-,44-,51+/m1/s1
• InChIKey: ORKFFBKUXZETJS-DLTUUUMVSA-N
• XLogP: 7.29
• TPSA: 334.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1134.93
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,6S)-6-[8-chloro-3-[[4-[[8-chloro-4-hydroxy-6-[(2S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-2-oxochromen-3-yl]carbamoyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-4-hydroxy-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54747386) is [(3R,6S)-6-[8-chloro-3-[[4-[[8-chloro-4-hydroxy-6-[(2S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-2-oxochromen-3-yl]carbamoyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-4-hydroxy-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

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

The canonical SMILES for [(3R,6S)-6-[8-chloro-3-[[4-[[8-chloro-4-hydroxy-6-[(2S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-2-oxochromen-3-yl]carbamoyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-4-hydroxy-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is CO[C@@H]1C(OC(=O)c2ccc(C)[nH]2)C[C@H](Oc2ccc3c(O)c(NC(=O)c4[nH]cc(C(=O)Nc5c(O)c6cc(O[C@H]7OC(C)(C)[C@H](OC)C(OC(=O)c8ccc(C)[nH]8)C7O)cc(Cl)c6oc5=O)c4C)c(=O)oc3c2Cl)OC1(C)C.

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

The InChIKey is ORKFFBKUXZETJS-DLTUUUMVSA-N. The full InChI is InChI=1S/C53H53Cl2N5O19/c1-20-10-13-28(57-20)47(66)74-31-18-32(78-52(4,5)43(31)70-8)73-30-15-12-24-37(61)35(50(69)76-41(24)33(30)55)60-46(65)34-22(3)26(19-56-34)45(64)59-36-38(62)25-16-23(17-27(54)40(25)75-49(36)68)72-51-39(63)42(44(71-9)53(6,7)79-51)77-48(67)29-14-11-21(2)58-29/h10-17,19,31-32,39,42-44,51,56-58,61-63H,18H2,1-9H3,(H,59,64)(H,60,65)/t31?,32-,39?,42?,43-,44-,51+/m1/s1.

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

[(3R,6S)-6-[8-chloro-3-[[4-[[8-chloro-4-hydroxy-6-[(2S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-2-oxochromen-3-yl]carbamoyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-4-hydroxy-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1134.93 g/mol, XLogP of 7.29, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-6-[8-chloro-3-[[4-[[8-chloro-4-hydroxy-6-[(2S,5R)-3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-2-oxochromen-3-yl]carbamoyl]-3-methyl-1H-pyrrole-2-carbonyl]amino]-4-hydroxy-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54747386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).