(1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol

C36H48N4O3 — CID 10232028

IUPAC(1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol
SMILESOc1cccc2c1[nH]c1c(C3=C[C@]4(O)CCCCCCCCN5CC[C@H]3[C@@]3(C[C@H]6CC[C@@H](O)CCCN6[C@@H]34)C5)nccc12
InChIInChI=1S/C36H48N4O3/c41-25-9-8-19-40-24(12-13-25)21-35-23-39-18-6-4-2-1-3-5-16-36(43,34(35)40)22-28(29(35)15-20-39)32-33-27(14-17-37-32)26-10-7-11-30(42)31(26)38-33/h7,10-11,14,17,22,24-25,29,34,38,41-43H,1-6,8-9,12-13,15-16,18-21,23H2/t24-,25+,29-,34+,35-,36-/m1/s1
InChIKeyFQBKJFKRJZEDHV-DNDVZGTNSA-N
MW584.81 g/mol
LogP5.98
Rot. Bonds1

About (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol

(1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol (PubChem CID 10232028) has the molecular formula C36H48N4O3 and a molecular weight of 584.81 g/mol. Its IUPAC name is (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol.

Molecular Properties

Compound Name(1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol
PubChem CID10232028
Molecular FormulaC36H48N4O3
Molecular Weight584.81 g/mol
Exact Mass584.37
IUPAC Name(1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol
SMILESOc1cccc2c1[nH]c1c(C3=C[C@]4(O)CCCCCCCCN5CC[C@H]3[C@@]3(C[C@H]6CC[C@@H](O)CCCN6[C@@H]34)C5)nccc12
InChIInChI=1S/C36H48N4O3/c41-25-9-8-19-40-24(12-13-25)21-35-23-39-18-6-4-2-1-3-5-16-36(43,34(35)40)22-28(29(35)15-20-39)32-33-27(14-17-37-32)26-10-7-11-30(42)31(26)38-33/h7,10-11,14,17,22,24-25,29,34,38,41-43H,1-6,8-9,12-13,15-16,18-21,23H2/t24-,25+,29-,34+,35-,36-/m1/s1
InChIKeyFQBKJFKRJZEDHV-DNDVZGTNSA-N
XLogP5.98
TPSA95.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol?
The IUPAC name of (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol (CID 10232028) is (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol.
What is the SMILES notation for (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol?
The canonical SMILES for (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol is Oc1cccc2c1[nH]c1c(C3=C[C@]4(O)CCCCCCCCN5CC[C@H]3[C@@]3(C[C@H]6CC[C@@H](O)CCCN6[C@@H]34)C5)nccc12.
What is the InChIKey of (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol?
The InChIKey is FQBKJFKRJZEDHV-DNDVZGTNSA-N. The full InChI is InChI=1S/C36H48N4O3/c41-25-9-8-19-40-24(12-13-25)21-35-23-39-18-6-4-2-1-3-5-16-36(43,34(35)40)22-28(29(35)15-20-39)32-33-27(14-17-37-32)26-10-7-11-30(42)31(26)38-33/h7,10-11,14,17,22,24-25,29,34,38,41-43H,1-6,8-9,12-13,15-16,18-21,23H2/t24-,25+,29-,34+,35-,36-/m1/s1.
What are the key properties of (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol?
(1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol has a molecular weight of 584.81 g/mol, XLogP of 5.98, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7S,12S,13R)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacos-25-ene-7,13-diol is sourced from PubChem (CID 10232028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).