(17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

C35H58O11 — CID 5351457

IUPAC(17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCCCCC(O)C1C(=O)OC(C)C(O)/C=C/C=C/C=C/C=C\C=C(\C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC1O
InChIInChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9-,15-13+,23-14-
InChIKeyIMQSIXYSKPIGPD-JUDYZCJOSA-N
MW654.84 g/mol
LogP1.89
Rot. Bonds5

About (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

(17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (PubChem CID 5351457) has the molecular formula C35H58O11 and a molecular weight of 654.84 g/mol. Its IUPAC name is (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

Molecular Properties

Compound Name(17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
PubChem CID5351457
Molecular FormulaC35H58O11
Molecular Weight654.84 g/mol
Exact Mass654.40
IUPAC Name(17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILESCCCCCC(O)C1C(=O)OC(C)C(O)/C=C/C=C/C=C/C=C\C=C(\C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC1O
InChIInChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9-,15-13+,23-14-
InChIKeyIMQSIXYSKPIGPD-JUDYZCJOSA-N
XLogP1.89
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 51.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The IUPAC name of (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (CID 5351457) is (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.
What is the SMILES notation for (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The canonical SMILES for (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is CCCCCC(O)C1C(=O)OC(C)C(O)/C=C/C=C/C=C/C=C\C=C(\C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC1O.
What is the InChIKey of (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
The InChIKey is IMQSIXYSKPIGPD-JUDYZCJOSA-N. The full InChI is InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9-,15-13+,23-14-.
What are the key properties of (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?
(17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one has a molecular weight of 654.84 g/mol, XLogP of 1.89, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z,19Z,21E,23E,25E)-4,6,8,10,12,14,16,27-octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is sourced from PubChem (CID 5351457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).