(5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide

C31H55NO6 — CID 143214841

IUPAC(5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide
SMILESCCCCC[C@H](O)/C=C/[C@H]([C@@H](C/C=C\CCCC(=O)NCCC(/C=C\CO)=C/C(C)(C)O)[C@H](C)O)[C@@H](C)O
InChIInChI=1S/C31H55NO6/c1-6-7-10-15-27(36)18-19-29(25(3)35)28(24(2)34)16-11-8-9-12-17-30(37)32-21-20-26(14-13-22-33)23-31(4,5)38/h8,11,13-14,18-19,23-25,27-29,33-36,38H,6-7,9-10,12,15-17,20-22H2,1-5H3,(H,32,37)/b11-8-,14-13-,19-18+,26-23+/t24-,25+,27-,28-,29-/m0/s1
InChIKeyPXDIXSLIAMJRRY-NTNPLOIGSA-N
MW537.78 g/mol
LogP4.35
Rot. Bonds21

About (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide

(5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide (PubChem CID 143214841) has the molecular formula C31H55NO6 and a molecular weight of 537.78 g/mol. Its IUPAC name is (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide.

Molecular Properties

Compound Name(5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide
PubChem CID143214841
Molecular FormulaC31H55NO6
Molecular Weight537.78 g/mol
Exact Mass537.40
IUPAC Name(5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide
SMILESCCCCC[C@H](O)/C=C/[C@H]([C@@H](C/C=C\CCCC(=O)NCCC(/C=C\CO)=C/C(C)(C)O)[C@H](C)O)[C@@H](C)O
InChIInChI=1S/C31H55NO6/c1-6-7-10-15-27(36)18-19-29(25(3)35)28(24(2)34)16-11-8-9-12-17-30(37)32-21-20-26(14-13-22-33)23-31(4,5)38/h8,11,13-14,18-19,23-25,27-29,33-36,38H,6-7,9-10,12,15-17,20-22H2,1-5H3,(H,32,37)/b11-8-,14-13-,19-18+,26-23+/t24-,25+,27-,28-,29-/m0/s1
InChIKeyPXDIXSLIAMJRRY-NTNPLOIGSA-N
XLogP4.35
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.78
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide?
The IUPAC name of (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide (CID 143214841) is (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide.
What is the SMILES notation for (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide?
The canonical SMILES for (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide is CCCCC[C@H](O)/C=C/[C@H]([C@@H](C/C=C\CCCC(=O)NCCC(/C=C\CO)=C/C(C)(C)O)[C@H](C)O)[C@@H](C)O.
What is the InChIKey of (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide?
The InChIKey is PXDIXSLIAMJRRY-NTNPLOIGSA-N. The full InChI is InChI=1S/C31H55NO6/c1-6-7-10-15-27(36)18-19-29(25(3)35)28(24(2)34)16-11-8-9-12-17-30(37)32-21-20-26(14-13-22-33)23-31(4,5)38/h8,11,13-14,18-19,23-25,27-29,33-36,38H,6-7,9-10,12,15-17,20-22H2,1-5H3,(H,32,37)/b11-8-,14-13-,19-18+,26-23+/t24-,25+,27-,28-,29-/m0/s1.
What are the key properties of (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide?
(5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide has a molecular weight of 537.78 g/mol, XLogP of 4.35, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8R,9R,10E,12S)-12-hydroxy-8-[(1S)-1-hydroxyethyl]-9-[(1R)-1-hydroxyethyl]-N-[(Z)-5-hydroxy-3-[(Z)-3-hydroxyprop-1-enyl]-5-methylhex-3-enyl]heptadeca-5,10-dienamide is sourced from PubChem (CID 143214841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).