(Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid

C33H52O11 — CID 90298318

IUPAC(Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
SMILESC=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)CC
InChIInChI=1S/C33H52O11/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)44-30(39)17-29(38)31(33(42)43)22(7)32(40)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3,(H,40,41)(H,42,43)/b24-15-,31-22-/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1
InChIKeyAQLTUWTUANKXRS-OXKGMMJMSA-N
MW624.77 g/mol
LogP4.03
Rot. Bonds22

About (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid

(Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid (PubChem CID 90298318) has the molecular formula C33H52O11 and a molecular weight of 624.77 g/mol. Its IUPAC name is (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
PubChem CID90298318
Molecular FormulaC33H52O11
Molecular Weight624.77 g/mol
Exact Mass624.35
IUPAC Name(Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
SMILESC=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)CC
InChIInChI=1S/C33H52O11/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)44-30(39)17-29(38)31(33(42)43)22(7)32(40)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3,(H,40,41)(H,42,43)/b24-15-,31-22-/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1
InChIKeyAQLTUWTUANKXRS-OXKGMMJMSA-N
XLogP4.03
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.77
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid?
The IUPAC name of (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid (CID 90298318) is (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid is C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)CC.
What is the InChIKey of (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid?
The InChIKey is AQLTUWTUANKXRS-OXKGMMJMSA-N. The full InChI is InChI=1S/C33H52O11/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)44-30(39)17-29(38)31(33(42)43)22(7)32(40)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3,(H,40,41)(H,42,43)/b24-15-,31-22-/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1.
What are the key properties of (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid?
(Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid has a molecular weight of 624.77 g/mol, XLogP of 4.03, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(1R)-3-[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid is sourced from PubChem (CID 90298318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).