2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid

C31H36O10 — CID 177469368

IUPAC2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@@H]4[C@H]1C[C@@H](C(=O)CC/C=C/C)O[C@@]24OC(=O)O3
InChIInChI=1S/C31H36O10/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(33)34)16-20-25(28(36)38-27(20)35)26-19(18)15-22(21(32)13-10-6-4-2)39-31(23,26)41-29(37)40-30/h3-6,14,18-19,22,26H,7-13,15-17H2,1-2H3,(H,33,34)/b5-3+,6-4+/t18-,19+,22+,26+,30-,31-/m1/s1
InChIKeyLVVKEVHKLGAFDI-LUFIAEAVSA-N
MW568.62 g/mol
LogP4.88
Rot. Bonds12

About 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid

2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid (PubChem CID 177469368) has the molecular formula C31H36O10 and a molecular weight of 568.62 g/mol. Its IUPAC name is 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid
PubChem CID177469368
Molecular FormulaC31H36O10
Molecular Weight568.62 g/mol
Exact Mass568.23
IUPAC Name2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid
SMILESC/C=C/CCCCC[C@@H]1C=C2[C@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@@H]4[C@H]1C[C@@H](C(=O)CC/C=C/C)O[C@@]24OC(=O)O3
InChIInChI=1S/C31H36O10/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(33)34)16-20-25(28(36)38-27(20)35)26-19(18)15-22(21(32)13-10-6-4-2)39-31(23,26)41-29(37)40-30/h3-6,14,18-19,22,26H,7-13,15-17H2,1-2H3,(H,33,34)/b5-3+,6-4+/t18-,19+,22+,26+,30-,31-/m1/s1
InChIKeyLVVKEVHKLGAFDI-LUFIAEAVSA-N
XLogP4.88
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid with MolForge

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Related Compounds

2-[(2R,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid
CID 168680075
2-[(9S,12R,15R)-12-[(E)-hept-5-enyl]-15-[(E)-hex-4-enoyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetic acid
CID 164666645
tert-butyl 2-[(2S,9S,12R,13R,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate
CID 11786806
(1R,2S,9S,12S,13S,15R,18S)-9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-15-[(E)-hex-4-enoyl]-18-hydroxy-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione
CID 11072366
(1R,2S,9S,12S,13S,15R,18R)-18-[tert-butyl(dimethyl)silyl]oxy-9-(2-diazoacetyl)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6-dione
CID 135531106
tert-butyl 2-[(2S,9S,12R,13R,15S)-15-ethylsulfanylcarbonyl-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17-trioxapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-dien-9-yl]acetate
CID 11330873
(1S,2R,9R,12S,13S,15R)-15-[(E)-hex-4-enoyl]-9-(2-indol-1-yl-2-oxoethyl)-12-[(E)-oct-6-enyl]-16,17-dioxa-5-azapentacyclo[7.7.2.01,10.02,13.03,7]octadeca-3(7),10-diene-4,6,18-trione
CID 177399631
2-[11-hydroxy-14,15-bis[(E)-oct-6-enyl]-3,5,9-trioxo-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-dien-8-yl]acetic acid
CID 134864428
[(1S,8R,11S,12S,13R)-12-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-hydroxy-8-(hydroxymethyl)-11-[(E)-oct-6-enyl]-3,5-dioxo-4-oxatricyclo[7.3.1.02,6]trideca-2(6),9-dien-8-yl]methyl 2,2-dimethylpropanoate
CID 101050049
15-hexyl-11-hydroxy-8-methyl-14-(2-oxohexanoyl)-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione
CID 163339369
(1S,2S,3R,6R,7R,10S,11S,12S)-2-[(E)-dec-8-enyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
CID 162821316
15-hexyl-11-hydroxy-14-(2-hydroxyhexyl)-8-methyl-4,10-dioxatetracyclo[9.4.0.02,6.08,12]pentadeca-2(6),12-diene-3,5,9-trione
CID 155978796

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid (CID 177469368) is 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid is C/C=C/CCCCC[C@@H]1C=C2[C@]3(CC(=O)O)CC4=C(C(=O)OC4=O)[C@@H]4[C@H]1C[C@@H](C(=O)CC/C=C/C)O[C@@]24OC(=O)O3.
What is the InChIKey of 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid?
The InChIKey is LVVKEVHKLGAFDI-LUFIAEAVSA-N. The full InChI is InChI=1S/C31H36O10/c1-3-5-7-8-9-11-12-18-14-23-30(17-24(33)34)16-20-25(28(36)38-27(20)35)26-19(18)15-22(21(32)13-10-6-4-2)39-31(23,26)41-29(37)40-30/h3-6,14,18-19,22,26H,7-13,15-17H2,1-2H3,(H,33,34)/b5-3+,6-4+/t18-,19+,22+,26+,30-,31-/m1/s1.
What are the key properties of 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid?
2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid has a molecular weight of 568.62 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,9R,12S,13S,15S)-15-[(E)-hex-4-enoyl]-12-[(E)-oct-6-enyl]-4,6,18-trioxo-5,16,17,19-tetraoxapentacyclo[7.7.3.01,10.02,13.03,7]nonadeca-3(7),10-dien-9-yl]acetic acid is sourced from PubChem (CID 177469368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).