(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine

C81H147NO4 — CID 143992041

IUPAC(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2CCCN(C)CC2O1
InChIInChI=1S/C44H79NO2.C37H68O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44(46-42-37-36-40-45(3)41-43(42)47-44)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38,39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,42-43H,4-11,16-17,22-41H2,1-3H3;11-14,17-20,38-39H,3-10,15-16,21-36H2,1-2H3/b14-12-,15-13-,20-18-,21-19-;13-11-,14-12-,19-17-,20-18-
InChIKeyYFJBVDJBWDUAEW-NRCUUKFYSA-N
MW1199.07 g/mol
LogP25.67
Rot. Bonds60

About (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine

(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine (PubChem CID 143992041) has the molecular formula C81H147NO4 and a molecular weight of 1199.07 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine
PubChem CID143992041
Molecular FormulaC81H147NO4
Molecular Weight1199.07 g/mol
Exact Mass1198.13
IUPAC Name(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(O)(O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2CCCN(C)CC2O1
InChIInChI=1S/C44H79NO2.C37H68O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44(46-42-37-36-40-45(3)41-43(42)47-44)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38,39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,42-43H,4-11,16-17,22-41H2,1-3H3;11-14,17-20,38-39H,3-10,15-16,21-36H2,1-2H3/b14-12-,15-13-,20-18-,21-19-;13-11-,14-12-,19-17-,20-18-
InChIKeyYFJBVDJBWDUAEW-NRCUUKFYSA-N
XLogP25.67
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds60
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.07
LogP ≤ 525.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine with MolForge

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Related Compounds

6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464
5-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-7-ol
CID 76686318
2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 123980382
(3aR,7S,8R,8aR)-2-[(9Z,12Z)-icosa-9,12-dienyl]-7-methoxy-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepin-8-ol
CID 46219649
(3aS,6aS)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,4'-cyclohexane]
CID 58069640
1-[(3aS,5S,7aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N,N-dimethylmethanamine
CID 71466927
(3aS,6aS)-3'-[(7Z,10Z)-hexadeca-7,10-dienyl]-3'-[(Z)-hexadec-7-enyl]-5-methylspiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,1'-cyclobutane]
CID 122435250
2,2-bis(octadeca-9,12-dienyl)-5-pyridin-4-yl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 123352686
(3aR,6aR)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
CID 58069735
(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
CID 58069751
(3aR,7aS)-2,2-bis(octadeca-9,12-dienyl)-5-(2-pyridin-4-ylethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 123751987

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine?
The IUPAC name of (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine (CID 143992041) is (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine?
The canonical SMILES for (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(O)CCCCCCCC/C=C\C/C=C\CCCCC.CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OC2CCCN(C)CC2O1.
What is the InChIKey of (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine?
The InChIKey is YFJBVDJBWDUAEW-NRCUUKFYSA-N. The full InChI is InChI=1S/C44H79NO2.C37H68O2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44(46-42-37-36-40-45(3)41-43(42)47-44)39-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38,39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,42-43H,4-11,16-17,22-41H2,1-3H3;11-14,17-20,38-39H,3-10,15-16,21-36H2,1-2H3/b14-12-,15-13-,20-18-,21-19-;13-11-,14-12-,19-17-,20-18-.
What are the key properties of (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine?
(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine has a molecular weight of 1199.07 g/mol, XLogP of 25.67, 60 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraene-19,19-diol;5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine is sourced from PubChem (CID 143992041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).