(1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one

C36H44N4O2 — CID 6509762

IUPAC(1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
SMILESO=C1CCCN2C(CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)[C@@H]1CC4)[C@H]23
InChIInChI=1S/C36H44N4O2/c41-26-10-9-20-40-25(13-14-26)22-35-24-39-19-8-4-2-1-3-7-17-36(42,34(35)40)23-29(30(35)16-21-39)32-33-28(15-18-37-32)27-11-5-6-12-31(27)38-33/h1,3,5-6,11-12,15,18,23,25,30,34,38,42H,2,4,7-10,13-14,16-17,19-22,24H2/b3-1-/t25?,30-,34+,35-,36-/m0/s1
InChIKeyLTHULOBARTYAMF-JZBXPJKSSA-N
MW564.77 g/mol
LogP6.26
Rot. Bonds1

About (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one

(1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one (PubChem CID 6509762) has the molecular formula C36H44N4O2 and a molecular weight of 564.77 g/mol. Its IUPAC name is (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one.

Molecular Properties

Compound Name(1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
PubChem CID6509762
Molecular FormulaC36H44N4O2
Molecular Weight564.77 g/mol
Exact Mass564.35
IUPAC Name(1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
SMILESO=C1CCCN2C(CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)[C@@H]1CC4)[C@H]23
InChIInChI=1S/C36H44N4O2/c41-26-10-9-20-40-25(13-14-26)22-35-24-39-19-8-4-2-1-3-7-17-36(42,34(35)40)23-29(30(35)16-21-39)32-33-28(15-18-37-32)27-11-5-6-12-31(27)38-33/h1,3,5-6,11-12,15,18,23,25,30,34,38,42H,2,4,7-10,13-14,16-17,19-22,24H2/b3-1-/t25?,30-,34+,35-,36-/m0/s1
InChIKeyLTHULOBARTYAMF-JZBXPJKSSA-N
XLogP6.26
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one?
The IUPAC name of (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one (CID 6509762) is (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one.
What is the SMILES notation for (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one?
The canonical SMILES for (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one is O=C1CCCN2C(CC1)C[C@]13CN4CCCC/C=C\CC[C@](O)(C=C(c5nccc6c5[nH]c5ccccc56)[C@@H]1CC4)[C@H]23.
What is the InChIKey of (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one?
The InChIKey is LTHULOBARTYAMF-JZBXPJKSSA-N. The full InChI is InChI=1S/C36H44N4O2/c41-26-10-9-20-40-25(13-14-26)22-35-24-39-19-8-4-2-1-3-7-17-36(42,34(35)40)23-29(30(35)16-21-39)32-33-28(15-18-37-32)27-11-5-6-12-31(27)38-33/h1,3,5-6,11-12,15,18,23,25,30,34,38,42H,2,4,7-10,13-14,16-17,19-22,24H2/b3-1-/t25?,30-,34+,35-,36-/m0/s1.
What are the key properties of (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one?
(1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one has a molecular weight of 564.77 g/mol, XLogP of 6.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,12R,13S,16Z)-13-hydroxy-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one is sourced from PubChem (CID 6509762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).