(10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one

C35H65NO10 — CID 59713332

IUPAC(10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one
SMILESCC(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC1CCCCC1
InChIInChI=1S/C35H65NO10/c1-24(2)35(46)23-34(45)22-33(44)20-29(40)14-7-13-28(39)19-32(43)21-31(42)18-27(38)12-6-11-26(37)17-30(41)15-8-16-36-25-9-4-3-5-10-25/h6-7,12,14,24-34,36-45H,3-5,8-11,13,15-23H2,1-2H3/b12-6+,14-7+
InChIKeyPWUFVKLCAMWGQD-XYRFXFQBSA-N
MW659.90 g/mol
LogP1.79
Rot. Bonds26

About (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one

(10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one (PubChem CID 59713332) has the molecular formula C35H65NO10 and a molecular weight of 659.90 g/mol. Its IUPAC name is (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one.

Molecular Properties

Compound Name(10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one
PubChem CID59713332
Molecular FormulaC35H65NO10
Molecular Weight659.90 g/mol
Exact Mass659.46
IUPAC Name(10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one
SMILESCC(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC1CCCCC1
InChIInChI=1S/C35H65NO10/c1-24(2)35(46)23-34(45)22-33(44)20-29(40)14-7-13-28(39)19-32(43)21-31(42)18-27(38)12-6-11-26(37)17-30(41)15-8-16-36-25-9-4-3-5-10-25/h6-7,12,14,24-34,36-45H,3-5,8-11,13,15-23H2,1-2H3/b12-6+,14-7+
InChIKeyPWUFVKLCAMWGQD-XYRFXFQBSA-N
XLogP1.79
TPSA211.17 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.90
LogP ≤ 51.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one?
The IUPAC name of (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one (CID 59713332) is (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one.
What is the SMILES notation for (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one?
The canonical SMILES for (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one is CC(C)C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CCCNC1CCCCC1.
What is the InChIKey of (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one?
The InChIKey is PWUFVKLCAMWGQD-XYRFXFQBSA-N. The full InChI is InChI=1S/C35H65NO10/c1-24(2)35(46)23-34(45)22-33(44)20-29(40)14-7-13-28(39)19-32(43)21-31(42)18-27(38)12-6-11-26(37)17-30(41)15-8-16-36-25-9-4-3-5-10-25/h6-7,12,14,24-34,36-45H,3-5,8-11,13,15-23H2,1-2H3/b12-6+,14-7+.
What are the key properties of (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one?
(10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one has a molecular weight of 659.90 g/mol, XLogP of 1.79, 26 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,20E)-28-(cyclohexylamino)-5,7,9,13,15,17,19,23,25-nonahydroxy-2-methyloctacosa-10,20-dien-3-one is sourced from PubChem (CID 59713332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).