(14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol

C31H48N2O — CID 16728497

IUPAC(14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol
SMILESOC1/C=C\C=C/CN2CC3C=C4CCCCCCCCCC/C=C\CCN5CCC3C(C1)(C5)C42
InChIInChI=1S/C31H48N2O/c34-28-17-13-11-15-20-33-24-27-22-26-16-12-9-7-5-3-1-2-4-6-8-10-14-19-32-21-18-29(27)31(23-28,25-32)30(26)33/h8,10-11,13,15,17,22,27-30,34H,1-7,9,12,14,16,18-21,23-25H2/b10-8-,15-11-,17-13-
InChIKeyASPMOPRBGPEGOV-QEZAQBRBSA-N
MW464.74 g/mol
LogP6.27
Rot. Bonds

About (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol

(14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol (PubChem CID 16728497) has the molecular formula C31H48N2O and a molecular weight of 464.74 g/mol. Its IUPAC name is (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol.

Molecular Properties

Compound Name(14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol
PubChem CID16728497
Molecular FormulaC31H48N2O
Molecular Weight464.74 g/mol
Exact Mass464.38
IUPAC Name(14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol
SMILESOC1/C=C\C=C/CN2CC3C=C4CCCCCCCCCC/C=C\CCN5CCC3C(C1)(C5)C42
InChIInChI=1S/C31H48N2O/c34-28-17-13-11-15-20-33-24-27-22-26-16-12-9-7-5-3-1-2-4-6-8-10-14-19-32-21-18-29(27)31(23-28,25-32)30(26)33/h8,10-11,13,15,17,22,27-30,34H,1-7,9,12,14,16,18-21,23-25H2/b10-8-,15-11-,17-13-
InChIKeyASPMOPRBGPEGOV-QEZAQBRBSA-N
XLogP6.27
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol with MolForge

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Related Compounds

Ingenamine G
CID 21777811
(1R,2S,3S,10Z,16R,22E,27S)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,22-trien-3-ol
CID 101185845
(1R,2R,14Z,21R,22R,27E,29Z,31S)-18,24-diazapentacyclo[16.14.1.13,22.01,21.02,24]tetratriaconta-3(34),14,27,29-tetraen-31-ol
CID 162956144
(1S,2R,6E,9Z,12E,18S,19R,20R,27E)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol
CID 162966274
dihydroingenamine D
CID 163052510
(1R,3R,10Z,23Z,27R)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-trien-3-ol
CID 155931158
(1S,2R,3R,10Z,16S,23Z,27R)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-trien-3-ol
CID 21729212
12-Azapentacyclo[12.8.0.01,6.07,12.016,21]docosa-3,5,7,9,14,18,20-heptaen-2-ol
CID 87659540
(1R,9R,10S)-17-methyl-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),5-dien-4-ol
CID 118584139
(1S,2R,3S,10Z,16S,23Z,27R)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-trien-3-ol
CID 153274287
(3S,10Z,16S,23Z,27R)-5,18-diazapentacyclo[12.12.1.11,5.02,16.018,27]octacosa-10,14,23-trien-3-ol
CID 10023687
(1S,2R,6Z,9Z,12Z,18S,19S,20S,27Z)-16,22-diazapentacyclo[14.14.1.13,20.01,19.02,22]dotriaconta-3(32),6,9,12,27-pentaen-18-ol
CID 10411402

Frequently Asked Questions

What is the IUPAC name of (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol?
The IUPAC name of (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol (CID 16728497) is (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol.
What is the SMILES notation for (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol?
The canonical SMILES for (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol is OC1/C=C\C=C/CN2CC3C=C4CCCCCCCCCC/C=C\CCN5CCC3C(C1)(C5)C42.
What is the InChIKey of (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol?
The InChIKey is ASPMOPRBGPEGOV-QEZAQBRBSA-N. The full InChI is InChI=1S/C31H48N2O/c34-28-17-13-11-15-20-33-24-27-22-26-16-12-9-7-5-3-1-2-4-6-8-10-14-19-32-21-18-29(27)31(23-28,25-32)30(26)33/h8,10-11,13,15,17,22,27-30,34H,1-7,9,12,14,16,18-21,23-25H2/b10-8-,15-11-,17-13-.
What are the key properties of (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol?
(14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol has a molecular weight of 464.74 g/mol, XLogP of 6.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z,26Z,28Z)-18,24-diazapentacyclo[16.13.1.13,22.01,21.02,24]tritriaconta-3(33),14,26,28-tetraen-30-ol is sourced from PubChem (CID 16728497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).