(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid

C27H41NO8 — CID 44543739

IUPAC(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid
SMILESCO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1
InChIInChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,17-14+/t18-,19-,22+,26-,27+/m1/s1
InChIKeyHJCZOTBHYAPUHT-FFMZNCFZSA-N
MW507.62 g/mol
LogP2.71
Rot. Bonds16

About (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid

(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (PubChem CID 44543739) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid.

Molecular Properties

Compound Name(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid
PubChem CID44543739
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Name(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid
SMILESCO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1
InChIInChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,17-14+/t18-,19-,22+,26-,27+/m1/s1
InChIKeyHJCZOTBHYAPUHT-FFMZNCFZSA-N
XLogP2.71
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid?
The IUPAC name of (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (CID 44543739) is (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid.
What is the SMILES notation for (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid?
The canonical SMILES for (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid is CO[C@@H](/C=C/CC/C=C/C(=O)O)[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1.
What is the InChIKey of (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid?
The InChIKey is HJCZOTBHYAPUHT-FFMZNCFZSA-N. The full InChI is InChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,17-14+/t18-,19-,22+,26-,27+/m1/s1.
What are the key properties of (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid?
(2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid has a molecular weight of 507.62 g/mol, XLogP of 2.71, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid is sourced from PubChem (CID 44543739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).