[(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

C49H72N2O14 — CID 87414278

IUPAC[(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
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCc3cc(C)c(O)c(CCCCCNC(=O)CC(C)N)c3)C[C@](C)(OC(C)=O)[C@@H]2[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C49H72N2O14/c1-10-12-13-14-17-20-37(54)62-43-40-39(31(6)42(43)63-45(57)28(3)11-2)44-49(60,48(9,59)46(58)64-44)35(27-47(40,8)65-32(7)52)61-38(55)22-21-33-24-29(4)41(56)34(26-33)19-16-15-18-23-51-36(53)25-30(5)50/h11,24,26,30,35,40,42-44,56,59-60H,10,12-23,25,27,50H2,1-9H3,(H,51,53)/b28-11-/t30?,35-,40-,42-,43-,44-,47-,48+,49+/m0/s1
InChIKeyIZNDOWOBECARAF-ACZNTKHQSA-N
MW913.11 g/mol
LogP5.34
Rot. Bonds22

About [(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

[(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 (PubChem CID 87414278) has the molecular formula C49H72N2O14 and a molecular weight of 913.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87414278
Molecular FormulaC49H72N2O14
Molecular Weight913.11 g/mol
Exact Mass912.50
IUPAC Name[(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
SMILESC/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCc3cc(C)c(O)c(CCCCCNC(=O)CC(C)N)c3)C[C@](C)(OC(C)=O)[C@@H]2[C@@H]1OC(=O)CCCCCCC
InChIInChI=1S/C49H72N2O14/c1-10-12-13-14-17-20-37(54)62-43-40-39(31(6)42(43)63-45(57)28(3)11-2)44-49(60,48(9,59)46(58)64-44)35(27-47(40,8)65-32(7)52)61-38(55)22-21-33-24-29(4)41(56)34(26-33)19-16-15-18-23-51-36(53)25-30(5)50/h11,24,26,30,35,40,42-44,56,59-60H,10,12-23,25,27,50H2,1-9H3,(H,51,53)/b28-11-/t30?,35-,40-,42-,43-,44-,47-,48+,49+/m0/s1
InChIKeyIZNDOWOBECARAF-ACZNTKHQSA-N
XLogP5.34
TPSA247.31 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.11
LogP ≤ 55.34
H-Bond Donors ≤ 55
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,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 with MolForge

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Related Compounds

[(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-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-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
[(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
[(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,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-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
[(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-4-butanoyloxy-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] 4-oxooctanoate
CID 171418679
[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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCc3cc(C)c(O)c(CCCCCNC(=O)CC(C)N)c3)C[C@](C)(OC(C)=O)[C@@H]2[C@@H]1OC(=O)CCCCCCC.
What is the InChIKey of [(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?
The InChIKey is IZNDOWOBECARAF-ACZNTKHQSA-N. The full InChI is InChI=1S/C49H72N2O14/c1-10-12-13-14-17-20-37(54)62-43-40-39(31(6)42(43)63-45(57)28(3)11-2)44-49(60,48(9,59)46(58)64-44)35(27-47(40,8)65-32(7)52)61-38(55)22-21-33-24-29(4)41(56)34(26-33)19-16-15-18-23-51-36(53)25-30(5)50/h11,24,26,30,35,40,42-44,56,59-60H,10,12-23,25,27,50H2,1-9H3,(H,51,53)/b28-11-/t30?,35-,40-,42-,43-,44-,47-,48+,49+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 913.11 g/mol, XLogP of 5.34, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87414278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).