(1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol

C36H44N4O3 — CID 171352748

IUPAC(1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol
SMILESOc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@@]4(C6)C[C@@]67CCC(CCCN6[C@H]45)O7)nccc3c2c1
InChIInChI=1S/C36H44N4O3/c41-24-9-10-30-27(20-24)26-12-16-37-31(32(26)38-30)28-21-35(42)14-5-3-1-2-4-6-17-39-19-13-29(28)34(23-39)22-36-15-11-25(43-36)8-7-18-40(36)33(34)35/h1,3,9-10,12,16,20-21,25,29,33,38,41-42H,2,4-8,11,13-15,17-19,22-23H2/b3-1-/t25?,29-,33+,34-,35-,36-/m0/s1
InChIKeyYFLBQKLEXJGASL-ZMTPXVMSSA-N
MW580.77 g/mol
LogP6.12
Rot. Bonds1

About (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol

(1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol (PubChem CID 171352748) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol.

Molecular Properties

Compound Name(1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol
PubChem CID171352748
Molecular FormulaC36H44N4O3
Molecular Weight580.77 g/mol
Exact Mass580.34
IUPAC Name(1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol
SMILESOc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@@]4(C6)C[C@@]67CCC(CCCN6[C@H]45)O7)nccc3c2c1
InChIInChI=1S/C36H44N4O3/c41-24-9-10-30-27(20-24)26-12-16-37-31(32(26)38-30)28-21-35(42)14-5-3-1-2-4-6-17-39-19-13-29(28)34(23-39)22-36-15-11-25(43-36)8-7-18-40(36)33(34)35/h1,3,9-10,12,16,20-21,25,29,33,38,41-42H,2,4-8,11,13-15,17-19,22-23H2/b3-1-/t25?,29-,33+,34-,35-,36-/m0/s1
InChIKeyYFLBQKLEXJGASL-ZMTPXVMSSA-N
XLogP6.12
TPSA84.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol?
The IUPAC name of (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol (CID 171352748) is (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol.
What is the SMILES notation for (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol?
The canonical SMILES for (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol is Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@@]4(C6)C[C@@]67CCC(CCCN6[C@H]45)O7)nccc3c2c1.
What is the InChIKey of (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol?
The InChIKey is YFLBQKLEXJGASL-ZMTPXVMSSA-N. The full InChI is InChI=1S/C36H44N4O3/c41-24-9-10-30-27(20-24)26-12-16-37-31(32(26)38-30)28-21-35(42)14-5-3-1-2-4-6-17-39-19-13-29(28)34(23-39)22-36-15-11-25(43-36)8-7-18-40(36)33(34)35/h1,3,9-10,12,16,20-21,25,29,33,38,41-42H,2,4-8,11,13-15,17-19,22-23H2/b3-1-/t25?,29-,33+,34-,35-,36-/m0/s1.
What are the key properties of (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol?
(1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol has a molecular weight of 580.77 g/mol, XLogP of 6.12, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,12R,13S,16Z)-25-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-16,25-dien-13-ol is sourced from PubChem (CID 171352748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).