(1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol

C72H94N8O3 — CID 10510415

IUPAC(1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol
SMILESO[C@H]1[C@@H]([C@H]2NCCc3c2[nH]c2ccccc32)[C@@H]2C[C@H](C3=CN4CCCC/C=C\CC[C@]56O[C@H]5[C@@H](c5nccc7c5[nH]c5ccccc57)[C@H]3[C@]3(CC/C=C\CCCCN[C@H]36)C4)N3CCCC/C=C\CC[C@]1(O)[C@@H]1NCCCC/C=C\CC[C@]21C3
InChIInChI=1S/C72H94N8O3/c81-65-58(63-61-51(33-41-73-63)49-29-17-19-31-55(49)77-61)54-45-57(80-44-28-16-8-3-11-23-37-71(65,82)67-69(54,48-80)35-21-9-1-5-13-25-39-75-67)53-46-79-43-27-15-7-4-12-24-38-72-66(83-72)59(64-62-52(34-42-74-64)50-30-18-20-32-56(50)78-62)60(53)70(47-79)36-22-10-2-6-14-26-40-76-68(70)72/h1-4,9-12,17-20,29-32,34,42,46,54,57-60,63,65-68,73,75-78,81-82H,5-8,13-16,21-28,33,35-41,43-45,47-48H2/b9-1-,10-2-,11-3-,12-4-/t54-,57+,58+,59+,60-,63+,65-,66-,67+,68+,69-,70-,71+,72-/m0/s1
InChIKeyBCBIPSPQLRKISZ-WXMJOYLHSA-N
MW1119.60 g/mol
LogP12.52
Rot. Bonds3

About (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol

(1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol (PubChem CID 10510415) has the molecular formula C72H94N8O3 and a molecular weight of 1119.60 g/mol. Its IUPAC name is (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol.

Molecular Properties

Compound Name(1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol
PubChem CID10510415
Molecular FormulaC72H94N8O3
Molecular Weight1119.60 g/mol
Exact Mass1118.74
IUPAC Name(1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol
SMILESO[C@H]1[C@@H]([C@H]2NCCc3c2[nH]c2ccccc32)[C@@H]2C[C@H](C3=CN4CCCC/C=C\CC[C@]56O[C@H]5[C@@H](c5nccc7c5[nH]c5ccccc57)[C@H]3[C@]3(CC/C=C\CCCCN[C@H]36)C4)N3CCCC/C=C\CC[C@]1(O)[C@@H]1NCCCC/C=C\CC[C@]21C3
InChIInChI=1S/C72H94N8O3/c81-65-58(63-61-51(33-41-73-63)49-29-17-19-31-55(49)77-61)54-45-57(80-44-28-16-8-3-11-23-37-71(65,82)67-69(54,48-80)35-21-9-1-5-13-25-39-75-67)53-46-79-43-27-15-7-4-12-24-38-72-66(83-72)59(64-62-52(34-42-74-64)50-30-18-20-32-56(50)78-62)60(53)70(47-79)36-22-10-2-6-14-26-40-76-68(70)72/h1-4,9-12,17-20,29-32,34,42,46,54,57-60,63,65-68,73,75-78,81-82H,5-8,13-16,21-28,33,35-41,43-45,47-48H2/b9-1-,10-2-,11-3-,12-4-/t54-,57+,58+,59+,60-,63+,65-,66-,67+,68+,69-,70-,71+,72-/m0/s1
InChIKeyBCBIPSPQLRKISZ-WXMJOYLHSA-N
XLogP12.52
TPSA140.03 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.60
LogP ≤ 512.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol with MolForge

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Related Compounds

(5Z)-23-[(8Z)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14-dien-14-yl]-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacos-5-ene-13,26-diol
CID 152771972
27-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,20-diene
CID 163049252
(2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 101348680
(6Z,10R,11S,19Z,23R,24S,25R,26R,40R)-1,14,28,38-tetrazaoctacyclo[21.16.1.110,14.010,40.011,25.026,38.027,35.029,34]hentetraconta-6,19,27(35),29,31,33-hexaene-23,24-diol
CID 10627150
1-[(1R,2S,4R,17R,18R,19S,20S,21R,27Z,37Z)-19-hydroxy-5,15,22,32-tetrazaoctacyclo[18.10.10.01,21.02,18.05,17.08,16.09,14.020,32]tetraconta-8(16),9,11,13,27,37-hexaen-4-yl]propan-2-one
CID 11330964
(1S,2R,5Z,12R,13S,16Z)-25-(2-oxido-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
CID 163126627
(1S,2R,4R,5Z,12R,13S,16Z)-25-(2,3,4,9-tetrahydro-1H-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 6450527
(1S,2R,12R,13S)-25-(2,3,4,9-tetrahydro-1H-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 91153302
(1R,2R,5Z,12R,13S,18Z)-25-(4,9-dihydro-3H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,18,25-trien-13-ol
CID 44575452
(1R,2R,4R,12R,13S)-25-(9H-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 3000767
1-[(1S,2S,5E,12S,16Z,25S)-3-acetyl-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,5,13(26),16-tetraen-5-yl]ethanone
CID 24853960
(1S,2R,4R,10R,12R,13R)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene
CID 163191558

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol?
The IUPAC name of (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol (CID 10510415) is (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol.
What is the SMILES notation for (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol?
The canonical SMILES for (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol is O[C@H]1[C@@H]([C@H]2NCCc3c2[nH]c2ccccc32)[C@@H]2C[C@H](C3=CN4CCCC/C=C\CC[C@]56O[C@H]5[C@@H](c5nccc7c5[nH]c5ccccc57)[C@H]3[C@]3(CC/C=C\CCCCN[C@H]36)C4)N3CCCC/C=C\CC[C@]1(O)[C@@H]1NCCCC/C=C\CC[C@]21C3.
What is the InChIKey of (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol?
The InChIKey is BCBIPSPQLRKISZ-WXMJOYLHSA-N. The full InChI is InChI=1S/C72H94N8O3/c81-65-58(63-61-51(33-41-73-63)49-29-17-19-31-55(49)77-61)54-45-57(80-44-28-16-8-3-11-23-37-71(65,82)67-69(54,48-80)35-21-9-1-5-13-25-39-75-67)53-46-79-43-27-15-7-4-12-24-38-72-66(83-72)59(64-62-52(34-42-74-64)50-30-18-20-32-56(50)78-62)60(53)70(47-79)36-22-10-2-6-14-26-40-76-68(70)72/h1-4,9-12,17-20,29-32,34,42,46,54,57-60,63,65-68,73,75-78,81-82H,5-8,13-16,21-28,33,35-41,43-45,47-48H2/b9-1-,10-2-,11-3-,12-4-/t54-,57+,58+,59+,60-,63+,65-,66-,67+,68+,69-,70-,71+,72-/m0/s1.
What are the key properties of (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol?
(1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol has a molecular weight of 1119.60 g/mol, XLogP of 12.52, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5Z,12R,13S,16Z,23R,25R,26S)-23-[(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,14,21-trien-14-yl]-25-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16-diene-13,26-diol is sourced from PubChem (CID 10510415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).