(2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

C44H60N4O2 — CID 23643640

IUPAC(2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESCC(C)COc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(CC(C)C)c12
InChIInChI=1S/C44H60N4O2/c1-31(2)28-48-40-34(17-15-18-38(40)50-29-32(3)4)35-19-22-45-39(41(35)48)36-27-44(49)21-12-8-5-6-9-13-23-46-25-20-37(36)43(30-46)26-33-16-11-7-10-14-24-47(33)42(43)44/h5,8,11,15-19,22,27,31-33,37,42,49H,6-7,9-10,12-14,20-21,23-26,28-30H2,1-4H3/b8-5-,16-11-/t33-,37?,42+,43-,44-/m0/s1
InChIKeyARTZKRLNCMHAJE-ZQBXSWGPSA-N
MW676.99 g/mol
LogP9.02
Rot. Bonds6

About (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

(2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (PubChem CID 23643640) has the molecular formula C44H60N4O2 and a molecular weight of 676.99 g/mol. Its IUPAC name is (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

Compound Name(2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
PubChem CID23643640
Molecular FormulaC44H60N4O2
Molecular Weight676.99 g/mol
Exact Mass676.47
IUPAC Name(2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESCC(C)COc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(CC(C)C)c12
InChIInChI=1S/C44H60N4O2/c1-31(2)28-48-40-34(17-15-18-38(40)50-29-32(3)4)35-19-22-45-39(41(35)48)36-27-44(49)21-12-8-5-6-9-13-23-46-25-20-37(36)43(30-46)26-33-16-11-7-10-14-24-47(33)42(43)44/h5,8,11,15-19,22,27,31-33,37,42,49H,6-7,9-10,12-14,20-21,23-26,28-30H2,1-4H3/b8-5-,16-11-/t33-,37?,42+,43-,44-/m0/s1
InChIKeyARTZKRLNCMHAJE-ZQBXSWGPSA-N
XLogP9.02
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.99
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The IUPAC name of (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (CID 23643640) is (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.
What is the SMILES notation for (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The canonical SMILES for (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is CC(C)COc1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CCC4[C@]4(C[C@@H]7/C=C\CCCCN7[C@H]45)C6)c3n(CC(C)C)c12.
What is the InChIKey of (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The InChIKey is ARTZKRLNCMHAJE-ZQBXSWGPSA-N. The full InChI is InChI=1S/C44H60N4O2/c1-31(2)28-48-40-34(17-15-18-38(40)50-29-32(3)4)35-19-22-45-39(41(35)48)36-27-44(49)21-12-8-5-6-9-13-23-46-25-20-37(36)43(30-46)26-33-16-11-7-10-14-24-47(33)42(43)44/h5,8,11,15-19,22,27,31-33,37,42,49H,6-7,9-10,12-14,20-21,23-26,28-30H2,1-4H3/b8-5-,16-11-/t33-,37?,42+,43-,44-/m0/s1.
What are the key properties of (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
(2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol has a molecular weight of 676.99 g/mol, XLogP of 9.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5Z,12R,13S,16Z)-25-[8-(2-methylpropoxy)-9-(2-methylpropyl)pyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 23643640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).