[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

C49H71NO15 — CID 123917597

IUPAC[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
SMILESCC=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(CCCCCNC(=O)OC(C)(C)C)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C49H71NO15/c1-11-13-14-15-18-21-36(53)61-41-39-38(30(4)40(41)62-43(55)29(3)12-2)42-49(59,48(10,58)44(56)63-42)35(28-47(39,9)64-31(5)51)60-37(54)25-23-32-22-24-34(52)33(27-32)20-17-16-19-26-50-45(57)65-46(6,7)8/h12,22,24,27,35,39-42,52,58-59H,11,13-21,23,25-26,28H2,1-10H3,(H,50,57)/t35?,39-,40?,41+,42+,47+,48-,49-/m1/s1
InChIKeyIXDNPWIKPZWPRC-DAZBMPMZSA-N
MW914.10 g/mol
LogP6.70
Rot. Bonds20

About [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (PubChem CID 123917597) has the molecular formula C49H71NO15 and a molecular weight of 914.10 g/mol. Its IUPAC name is [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate.

Molecular Properties

Compound Name[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
PubChem CID123917597
Molecular FormulaC49H71NO15
Molecular Weight914.10 g/mol
Exact Mass913.48
IUPAC Name[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
SMILESCC=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(CCCCCNC(=O)OC(C)(C)C)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C49H71NO15/c1-11-13-14-15-18-21-36(53)61-41-39-38(30(4)40(41)62-43(55)29(3)12-2)42-49(59,48(10,58)44(56)63-42)35(28-47(39,9)64-31(5)51)60-37(54)25-23-32-22-24-34(52)33(27-32)20-17-16-19-26-50-45(57)65-46(6,7)8/h12,22,24,27,35,39-42,52,58-59H,11,13-21,23,25-26,28H2,1-10H3,(H,50,57)/t35?,39-,40?,41+,42+,47+,48-,49-/m1/s1
InChIKeyIXDNPWIKPZWPRC-DAZBMPMZSA-N
XLogP6.70
TPSA230.52 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.10
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate with MolForge

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Related Compounds

[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-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
CID 87414276
[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-4-[3-(3-hexyl-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
CID 90273514
[(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
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 118699205
[(3S,3aR,4S,6S,6aS,7S,8S,9bS)-6-acetyloxy-4-[3-[3-[5-(3-aminobutanoylamino)pentyl]-4-hydroxy-5-methylphenyl]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
CID 87414278
[(3S,3aR,4R,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,4,6,9-tetramethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 161373067
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
CID 16753551
[(3S,3aR,4S,6S,6aR,7R,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
CID 153317013
[6-acetyloxy-3,3a,4-trihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate
CID 163085118
[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-(3-methylbutanoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
CID 153317022
[(1R,3aR,5R,5aS,6R,7R,9R,9aS)-5-acetyloxy-9-butanoyloxy-1,9a-dihydroxy-1,5,8-trimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,5a,6,7,9-hexahydroazuleno[6,5-b]furan-6-yl] octanoate
CID 23253067
[6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7,8-bis[[(Z)-2-methylbut-2-enoyl]oxy]-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylbutanoate
CID 102151362

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
The IUPAC name of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate (CID 123917597) is [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate.
What is the SMILES notation for [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
The canonical SMILES for [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is CC=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(CCCCCNC(=O)OC(C)(C)C)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.
What is the InChIKey of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
The InChIKey is IXDNPWIKPZWPRC-DAZBMPMZSA-N. The full InChI is InChI=1S/C49H71NO15/c1-11-13-14-15-18-21-36(53)61-41-39-38(30(4)40(41)62-43(55)29(3)12-2)42-49(59,48(10,58)44(56)63-42)35(28-47(39,9)64-31(5)51)60-37(54)25-23-32-22-24-34(52)33(27-32)20-17-16-19-26-50-45(57)65-46(6,7)8/h12,22,24,27,35,39-42,52,58-59H,11,13-21,23,25-26,28H2,1-10H3,(H,50,57)/t35?,39-,40?,41+,42+,47+,48-,49-/m1/s1.
What are the key properties of [(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate?
[(3S,3aR,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[3-[4-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate has a molecular weight of 914.10 g/mol, XLogP of 6.70, 20 rotatable bonds, 4 hydrogen bond donors, and 15 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-hydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]phenyl]propanoyloxy]-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate is sourced from PubChem (CID 123917597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).