4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one

C33H54O11 — CID 85066906

IUPAC4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one
SMILESCCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC1O
InChIInChI=1S/C33H54O11/c1-4-5-11-16-27(38)30-28(39)19-24(35)17-23(34)18-25(36)20-29(40)32(42)31(41)21(2)14-12-9-7-6-8-10-13-15-26(37)22(3)44-33(30)43/h6-10,12-15,22-32,34-42H,4-5,11,16-20H2,1-3H3
InChIKeyMHCJJKFRVNUEFV-UHFFFAOYSA-N
MW626.78 g/mol
LogP1.11
Rot. Bonds5

About 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one

4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one (PubChem CID 85066906) has the molecular formula C33H54O11 and a molecular weight of 626.78 g/mol. Its IUPAC name is 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one.

Molecular Properties

Compound Name4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one
PubChem CID85066906
Molecular FormulaC33H54O11
Molecular Weight626.78 g/mol
Exact Mass626.37
IUPAC Name4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one
SMILESCCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC1O
InChIInChI=1S/C33H54O11/c1-4-5-11-16-27(38)30-28(39)19-24(35)17-23(34)18-25(36)20-29(40)32(42)31(41)21(2)14-12-9-7-6-8-10-13-15-26(37)22(3)44-33(30)43/h6-10,12-15,22-32,34-42H,4-5,11,16-20H2,1-3H3
InChIKeyMHCJJKFRVNUEFV-UHFFFAOYSA-N
XLogP1.11
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 51.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one with MolForge

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Related Compounds

(4R,6R,8R,10S,12R,14R,15R,16R,17E,19Z,21Z,23E,25E,27S,28R)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 155926004
(3R,4R,6R,8S,10R,12R,14R,15S,16S,17Z,19Z,21Z,23Z,25Z,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 163056279
(3R,4R,6R,8S,10R,12R,14R,16R,17Z,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
CID 139589268
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Frequently Asked Questions

What is the IUPAC name of 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one?
The IUPAC name of 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one (CID 85066906) is 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one.
What is the SMILES notation for 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one?
The canonical SMILES for 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one is CCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC1O.
What is the InChIKey of 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one?
The InChIKey is MHCJJKFRVNUEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O11/c1-4-5-11-16-27(38)30-28(39)19-24(35)17-23(34)18-25(36)20-29(40)32(42)31(41)21(2)14-12-9-7-6-8-10-13-15-26(37)22(3)44-33(30)43/h6-10,12-15,22-32,34-42H,4-5,11,16-20H2,1-3H3.
What are the key properties of 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one?
4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one has a molecular weight of 626.78 g/mol, XLogP of 1.11, 5 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,8,10,12,13,14,25-octahydroxy-3-(1-hydroxyhexyl)-15,26-dimethyl-1-oxacyclohexacosa-15,17,19,21,23-pentaen-2-one is sourced from PubChem (CID 85066906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).