(1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one

C44H50N4O4 — CID 44627940

IUPAC(1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
SMILESCOc1ccc(/C=C2/CCN3[C@@H](CCC2=O)C[C@]24CN5CCCC/C=C\CC[C@](O)(C=C(c6nccc7c6[nH]c6c(O)cccc67)[C@@H]2CC5)[C@H]34)cc1
InChIInChI=1S/C44H50N4O4/c1-52-32-14-11-29(12-15-32)25-30-18-24-48-31(13-16-37(30)49)26-43-28-47-22-7-5-3-2-4-6-20-44(51,42(43)48)27-35(36(43)19-23-47)40-41-34(17-21-45-40)33-9-8-10-38(50)39(33)46-41/h2,4,8-12,14-15,17,21,25,27,31,36,42,46,50-51H,3,5-7,13,16,18-20,22-24,26,28H2,1H3/b4-2-,30-25-/t31-,36-,42+,43-,44-/m0/s1
InChIKeyKANITSPDRKASSC-BIVSZMAXSA-N
MW698.91 g/mol
LogP7.67
Rot. Bonds3

About (1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one

(1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one (PubChem CID 44627940) has the molecular formula C44H50N4O4 and a molecular weight of 698.91 g/mol. Its IUPAC name is (1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one.

Molecular Properties

Compound Name(1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
PubChem CID44627940
Molecular FormulaC44H50N4O4
Molecular Weight698.91 g/mol
Exact Mass698.38
IUPAC Name(1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
SMILESCOc1ccc(/C=C2/CCN3[C@@H](CCC2=O)C[C@]24CN5CCCC/C=C\CC[C@](O)(C=C(c6nccc7c6[nH]c6c(O)cccc67)[C@@H]2CC5)[C@H]34)cc1
InChIInChI=1S/C44H50N4O4/c1-52-32-14-11-29(12-15-32)25-30-18-24-48-31(13-16-37(30)49)26-43-28-47-22-7-5-3-2-4-6-20-44(51,42(43)48)27-35(36(43)19-23-47)40-41-34(17-21-45-40)33-9-8-10-38(50)39(33)46-41/h2,4,8-12,14-15,17,21,25,27,31,36,42,46,50-51H,3,5-7,13,16,18-20,22-24,26,28H2,1H3/b4-2-,30-25-/t31-,36-,42+,43-,44-/m0/s1
InChIKeyKANITSPDRKASSC-BIVSZMAXSA-N
XLogP7.67
TPSA101.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-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,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one?
The IUPAC name of (1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one (CID 44627940) is (1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-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,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one?
The canonical SMILES for (1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one is COc1ccc(/C=C2/CCN3[C@@H](CCC2=O)C[C@]24CN5CCCC/C=C\CC[C@](O)(C=C(c6nccc7c6[nH]c6c(O)cccc67)[C@@H]2CC5)[C@H]34)cc1.
What is the InChIKey of (1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one?
The InChIKey is KANITSPDRKASSC-BIVSZMAXSA-N. The full InChI is InChI=1S/C44H50N4O4/c1-52-32-14-11-29(12-15-32)25-30-18-24-48-31(13-16-37(30)49)26-43-28-47-22-7-5-3-2-4-6-20-44(51,42(43)48)27-35(36(43)19-23-47)40-41-34(17-21-45-40)33-9-8-10-38(50)39(33)46-41/h2,4,8-12,14-15,17,21,25,27,31,36,42,46,50-51H,3,5-7,13,16,18-20,22-24,26,28H2,1H3/b4-2-,30-25-/t31-,36-,42+,43-,44-/m0/s1.
What are the key properties of (1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one?
(1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one has a molecular weight of 698.91 g/mol, XLogP of 7.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,8Z,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-8-[(4-methoxyphenyl)methylidene]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one is sourced from PubChem (CID 44627940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).