5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid

C30H42O13 — CID 11399317

IUPAC5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid
SMILESCCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCC(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C30H42O13/c1-6-7-8-9-10-13-21(35)41-25-23-22(16(2)24(25)36)26-30(39,29(5,38)27(37)42-26)18(15-28(23,4)43-17(3)31)40-20(34)14-11-12-19(32)33/h18,23,25-26,38-39H,6-15H2,1-5H3,(H,32,33)/t18-,23+,25-,26-,28-,29+,30+/m0/s1
InChIKeyVZPDVMPOJYCQAZ-KQLDMIQDSA-N
MW610.65 g/mol
LogP2.07
Rot. Bonds13

About 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid

5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid (PubChem CID 11399317) has the molecular formula C30H42O13 and a molecular weight of 610.65 g/mol. Its IUPAC name is 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid
PubChem CID11399317
Molecular FormulaC30H42O13
Molecular Weight610.65 g/mol
Exact Mass610.26
IUPAC Name5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid
SMILESCCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCC(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIInChI=1S/C30H42O13/c1-6-7-8-9-10-13-21(35)41-25-23-22(16(2)24(25)36)26-30(39,29(5,38)27(37)42-26)18(15-28(23,4)43-17(3)31)40-20(34)14-11-12-19(32)33/h18,23,25-26,38-39H,6-15H2,1-5H3,(H,32,33)/t18-,23+,25-,26-,28-,29+,30+/m0/s1
InChIKeyVZPDVMPOJYCQAZ-KQLDMIQDSA-N
XLogP2.07
TPSA200.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid (CID 11399317) is 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid is CCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCC(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O.
What is the InChIKey of 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid?
The InChIKey is VZPDVMPOJYCQAZ-KQLDMIQDSA-N. The full InChI is InChI=1S/C30H42O13/c1-6-7-8-9-10-13-21(35)41-25-23-22(16(2)24(25)36)26-30(39,29(5,38)27(37)42-26)18(15-28(23,4)43-17(3)31)40-20(34)14-11-12-19(32)33/h18,23,25-26,38-39H,6-15H2,1-5H3,(H,32,33)/t18-,23+,25-,26-,28-,29+,30+/m0/s1.
What are the key properties of 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid?
5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid has a molecular weight of 610.65 g/mol, XLogP of 2.07, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,3aR,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 11399317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).