[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid

C97H139F3N2O31 — CID 159720052

About [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid

[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid (PubChem CID 159720052) has the molecular formula C97H139F3N2O31 and a molecular weight of 1886.16 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 159720052
• Molecular Formula: C97H139F3N2O31
• Molecular Weight: 1886.16 g/mol
• Exact Mass: 1884.93
• IUPAC Name: [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid
• SMILES: C/C=C(/C)C(=O)OC1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)CC(OC(=O)CCc1ccc(O)c(CCCCCN)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.C/C=C(/C)C(=O)OC1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)CC(OC(=O)CCc1ccc(OCOC)c(CCCCCNC(=O)OC(C)(C)C)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C51H75NO16.C44H63NO13.C2HF3O2/c1-12-14-15-16-19-22-38(54)64-43-41-40(32(4)42(43)65-45(56)31(3)13-2)44-51(60,50(10,59)46(57)66-44)37(29-49(41,9)67-33(5)53)63-39(55)26-24-34-23-25-36(62-30-61-11)35(28-34)21-18-17-20-27-52-47(58)68-48(6,7)8;1-8-10-11-12-15-18-33(48)55-38-36-35(27(4)37(38)56-40(50)26(3)9-2)39-44(53,43(7,52)41(51)57-39)32(25-42(36,6)58-28(5)46)54-34(49)22-20-29-19-21-31(47)30(24-29)17-14-13-16-23-45;3-2(4,5)1(6)7/h13,23,25,28,37,41-44,59-60H,12,14-22,24,26-27,29-30H2,1-11H3,(H,52,58);9,19,21,24,32,36-39,47,52-53H,8,10-18,20,22-23,25,45H2,1-7H3;(H,6,7)/b31-13-;26-9-;/t37?,41-,42?,43+,44+,49+,50-,51-;32?,36-,37?,38+,39+,42+,43-,44-;/m11./s1
• InChIKey: KWQXJISRSFXMCD-RPNNZMEASA-N
• XLogP: 12.75
• TPSA: 484.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 42
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1886.16
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid (CID 159720052) is [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid is C/C=C(/C)C(=O)OC1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)CC(OC(=O)CCc1ccc(O)c(CCCCCN)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.C/C=C(/C)C(=O)OC1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)CC(OC(=O)CCc1ccc(OCOC)c(CCCCCNC(=O)OC(C)(C)C)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.O=C(O)C(F)(F)F.

What is the InChIKey of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid?

The InChIKey is KWQXJISRSFXMCD-RPNNZMEASA-N. The full InChI is InChI=1S/C51H75NO16.C44H63NO13.C2HF3O2/c1-12-14-15-16-19-22-38(54)64-43-41-40(32(4)42(43)65-45(56)31(3)13-2)44-51(60,50(10,59)46(57)66-44)37(29-49(41,9)67-33(5)53)63-39(55)26-24-34-23-25-36(62-30-61-11)35(28-34)21-18-17-20-27-52-47(58)68-48(6,7)8;1-8-10-11-12-15-18-33(48)55-38-36-35(27(4)37(38)56-40(50)26(3)9-2)39-44(53,43(7,52)41(51)57-39)32(25-42(36,6)58-28(5)46)54-34(49)22-20-29-19-21-31(47)30(24-29)17-14-13-16-23-45;3-2(4,5)1(6)7/h13,23,25,28,37,41-44,59-60H,12,14-22,24,26-27,29-30H2,1-11H3,(H,52,58);9,19,21,24,32,36-39,47,52-53H,8,10-18,20,22-23,25,45H2,1-7H3;(H,6,7)/b31-13-;26-9-;/t37?,41-,42?,43+,44+,49+,50-,51-;32?,36-,37?,38+,39+,42+,43-,44-;/m11./s1.

What are the key properties of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid?

[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid has a molecular weight of 1886.16 g/mol, XLogP of 12.75, 42 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-(methoxymethoxy)-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-[3-(5-aminopentyl)-4-hydroxyphenyl]propanoyloxy]-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159720052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).