5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C74H98IN3O23S — CID 174012245

About 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 174012245) has the molecular formula C74H98IN3O23S and a molecular weight of 1556.57 g/mol. Its IUPAC name is 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 174012245
• Molecular Formula: C74H98IN3O23S
• Molecular Weight: 1556.57 g/mol
• Exact Mass: 1555.54
• IUPAC Name: 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CCC1C2(C)CC[C@H](O)C(C)(C=O)C2CCC12C=C1C(I)[C@@](CCC(C)(C)C)(C(=O)O[C@@H]3OC(CO)[C@H](NC(=O)CCCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C(O)C3O[C@@H]3OC(C)[C@H](O[C@@H]4OC[C@@H](O)C(O)C4O)C(O)C3O)C(O)CC12C
• InChI: InChI=1S/C74H98IN3O23S/c1-9-48-70(6)22-21-50(84)71(7,34-80)49(70)20-23-73(48)30-43-62(75)74(25-24-69(3,4)5,51(85)31-72(43,73)8)67(94)101-66-61(100-65-59(91)57(89)60(35(2)96-65)99-64-58(90)55(87)44(83)33-95-64)56(88)54(47(32-79)98-66)78-52(86)13-11-10-12-26-76-68(102)77-36-14-17-39(42(27-36)63(92)93)53-40-18-15-37(81)28-45(40)97-46-29-38(82)16-19-41(46)53/h14-19,27-30,34-35,44,47-51,54-62,64-66,79,81,83-85,87-91H,9-13,20-26,31-33H2,1-8H3,(H,78,86)(H,92,93)(H2,76,77,102)/t35?,44-,47?,48?,49?,50+,51?,54+,55?,56?,57?,58?,59?,60+,61?,62?,64+,65+,66+,70?,71?,72?,73?,74+/m1/s1
• InChIKey: YPPBBPAAOCCQFN-UCZMQBTPSA-N
• XLogP: 5.71
• TPSA: 412.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1556.57
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 174012245) is 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CCC1C2(C)CC[C@H](O)C(C)(C=O)C2CCC12C=C1C(I)[C@@](CCC(C)(C)C)(C(=O)O[C@@H]3OC(CO)[C@H](NC(=O)CCCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C(O)C3O[C@@H]3OC(C)[C@H](O[C@@H]4OC[C@@H](O)C(O)C4O)C(O)C3O)C(O)CC12C.

What is the InChIKey of 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is YPPBBPAAOCCQFN-UCZMQBTPSA-N. The full InChI is InChI=1S/C74H98IN3O23S/c1-9-48-70(6)22-21-50(84)71(7,34-80)49(70)20-23-73(48)30-43-62(75)74(25-24-69(3,4)5,51(85)31-72(43,73)8)67(94)101-66-61(100-65-59(91)57(89)60(35(2)96-65)99-64-58(90)55(87)44(83)33-95-64)56(88)54(47(32-79)98-66)78-52(86)13-11-10-12-26-76-68(102)77-36-14-17-39(42(27-36)63(92)93)53-40-18-15-37(81)28-45(40)97-46-29-38(82)16-19-41(46)53/h14-19,27-30,34-35,44,47-51,54-62,64-66,79,81,83-85,87-91H,9-13,20-26,31-33H2,1-8H3,(H,78,86)(H,92,93)(H2,76,77,102)/t35?,44-,47?,48?,49?,50+,51?,54+,55?,56?,57?,58?,59?,60+,61?,62?,64+,65+,66+,70?,71?,72?,73?,74+/m1/s1.

What are the key properties of 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1556.57 g/mol, XLogP of 5.71, 21 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[(3R,6S)-5-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[(3S,3'R)-3'-(3,3-dimethylbutyl)-8-ethyl-4-formyl-3,4'-dihydroxy-2'-iodo-4,6',8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-carbonyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 174012245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).