(4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol

C32H54N2O — CID 10254693

IUPAC(4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol
SMILESOC1/C=C\C=C/CCCCCC[C@@H]2CN3CC/C=C\CCCCCC[C@H]4C[C@H](CN(C1)C4)[C@@H]2CC3
InChIInChI=1S/C32H54N2O/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h7-8,11-12,15,19,28-32,35H,1-6,9-10,13-14,16-18,20-27H2/b11-7-,12-8-,19-15-/t28-,29+,30+,31?,32+/m0/s1
InChIKeyZRPVSFCWSDCKJC-PEVRMXPYSA-N
MW482.80 g/mol
LogP6.99
Rot. Bonds

About (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol

(4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol (PubChem CID 10254693) has the molecular formula C32H54N2O and a molecular weight of 482.80 g/mol. Its IUPAC name is (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol.

Molecular Properties

Compound Name(4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol
PubChem CID10254693
Molecular FormulaC32H54N2O
Molecular Weight482.80 g/mol
Exact Mass482.42
IUPAC Name(4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol
SMILESOC1/C=C\C=C/CCCCCC[C@@H]2CN3CC/C=C\CCCCCC[C@H]4C[C@H](CN(C1)C4)[C@@H]2CC3
InChIInChI=1S/C32H54N2O/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h7-8,11-12,15,19,28-32,35H,1-6,9-10,13-14,16-18,20-27H2/b11-7-,12-8-,19-15-/t28-,29+,30+,31?,32+/m0/s1
InChIKeyZRPVSFCWSDCKJC-PEVRMXPYSA-N
XLogP6.99
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.80
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol with MolForge

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Related Compounds

(4E,6Z,12S,14S,19Z,21Z,29S,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,19,21-tetraene
CID 46197260
(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-ene
CID 45278338
1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene
CID 3791282
(12R,14R,21Z,29R,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriacont-21-en-34-one
CID 177431449
10-azatricyclo[8.2.1.03,7]tridecane
CID 54001237
1-azabicyclo[3.2.1]octane;oxalic acid
CID 22917774
cyclododecene;cyclohexylcyclohexane
CID 173310836
1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12(34),13,19,21-hexaene
CID 163162157
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;benzene;bicyclo[4.1.0]heptane;cyclobutane;cycloheptane;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclohexene;cyclooctane;cyclopenta-1,3-diene;cyclopentane;cyclopentene;cyclopropane
CID 160942053
1-azabicyclo[10.2.1]pentadec-8-ene-14-carboxylic acid
CID 68521535
(4E,6Z,19Z,21Z,29S,30R)-1-aza-16-azoniatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,6,12,14,16(34),19,21-heptaene;2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
CID 54581972
(5E)-bicyclo[9.1.0]dodec-5-ene
CID 144561287

Frequently Asked Questions

What is the IUPAC name of (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol?
The IUPAC name of (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol (CID 10254693) is (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol.
What is the SMILES notation for (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol?
The canonical SMILES for (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol is OC1/C=C\C=C/CCCCCC[C@@H]2CN3CC/C=C\CCCCCC[C@H]4C[C@H](CN(C1)C4)[C@@H]2CC3.
What is the InChIKey of (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol?
The InChIKey is ZRPVSFCWSDCKJC-PEVRMXPYSA-N. The full InChI is InChI=1S/C32H54N2O/c35-31-19-15-11-7-2-1-6-10-14-18-29-25-33-21-16-12-8-4-3-5-9-13-17-28-23-30(32(29)20-22-33)26-34(24-28)27-31/h7-8,11-12,15,19,28-32,35H,1-6,9-10,13-14,16-18,20-27H2/b11-7-,12-8-,19-15-/t28-,29+,30+,31?,32+/m0/s1.
What are the key properties of (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol?
(4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol has a molecular weight of 482.80 g/mol, XLogP of 6.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,12S,14S,19Z,21Z,29S,30R)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,21-trien-18-ol is sourced from PubChem (CID 10254693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).