[(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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

C158H188N16O16 — CID 158606299

IUPAC[(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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
SMILESCC(=O)O/C(C)=C1\C[C@@H](OC(C)=O)CCCN2C1=C(C(C)=O)[C@@]13CN4CCCC/C=C\CCC(=C[C@@H](c5nccc6c5[nH]c5c(OC(C)=O)cccc56)[C@H]1CC4)[C@@H]23.CC(=O)Oc1cccc2c1[nH]c1c(C3=C[C@]4(OC(C)=O)CC/C=C\CCCCN5CC[C@H]3[C@@]3(C[C@H]6/C=C\CCCCN6[C@@H]34)C5)nccc12.O=C1CCCN2[C@H]3[C@]45CN6CCCC/C=C\CC[C@]3(C=C(c3nccc7c3[nH]c3c(O)cccc37)[C@H]4CC6)O[C@@]2(CC1)C5.O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@]34CC[C@@H](CCCN3[C@@H]12)O4
InChIInChI=1S/C46H54N4O7.C40H48N4O4.C36H42N4O3.C36H44N4O2/c1-27(51)40-44-36(28(2)55-29(3)52)25-33(56-30(4)53)15-13-22-50(44)45-32-14-10-8-6-7-9-11-21-49-23-19-38(46(40,45)26-49)37(24-32)42-43-35(18-20-47-42)34-16-12-17-39(41(34)48-43)57-31(5)54;1-27(45)47-34-16-13-15-30-31-17-20-41-36(37(31)42-35(30)34)32-25-40(48-28(2)46)19-10-6-3-4-7-11-21-43-23-18-33(32)39(26-43)24-29-14-9-5-8-12-22-44(29)38(39)40;41-24-9-8-19-40-33-34-22-36(40,16-12-24)43-35(33)15-5-3-1-2-4-6-18-39(23-34)20-14-28(34)27(21-35)31-32-26(13-17-37-31)25-10-7-11-29(42)30(25)38-32;41-35-16-7-3-1-2-4-8-19-39-21-15-29(34(24-39)23-36-17-13-25(42-36)10-9-20-40(36)33(34)35)28(22-35)31-32-27(14-18-37-31)26-11-5-6-12-30(26)38-32/h6,8,12,16-18,20,24,33,37-38,45,48H,7,9-11,13-15,19,21-23,25-26H2,1-5H3;3,6,9,13-17,20,25,29,33,38,42H,4-5,7-8,10-12,18-19,21-24,26H2,1-2H3;1,3,7,10-11,13,17,21,28,33,38,42H,2,4-6,8-9,12,14-16,18-20,22-23H2;1,3,5-6,11-12,14,18,22,25,29,33,38,41H,2,4,7-10,13,15-17,19-21,23-24H2/b8-6-,36-28+;6-3-,14-9-;2*3-1-/t33-,37+,38+,45+,46+;29-,33-,38+,39-,40-;28-,33+,34-,35-,36+;25-,29+,33+,34+,35+,36+/m0111/s1
InChIKeyHWGSHXSWZHTIPV-JXRBYKOCSA-N
MW2567.34 g/mol
LogP28.07
Rot. Bonds10

About [(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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 158606299) has the molecular formula C158H188N16O16 and a molecular weight of 2567.34 g/mol. Its IUPAC name is [(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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 CID158606299
Molecular FormulaC158H188N16O16
Molecular Weight2567.34 g/mol
Exact Mass2565.44
IUPAC Name[(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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
SMILESCC(=O)O/C(C)=C1\C[C@@H](OC(C)=O)CCCN2C1=C(C(C)=O)[C@@]13CN4CCCC/C=C\CCC(=C[C@@H](c5nccc6c5[nH]c5c(OC(C)=O)cccc56)[C@H]1CC4)[C@@H]23.CC(=O)Oc1cccc2c1[nH]c1c(C3=C[C@]4(OC(C)=O)CC/C=C\CCCCN5CC[C@H]3[C@@]3(C[C@H]6/C=C\CCCCN6[C@@H]34)C5)nccc12.O=C1CCCN2[C@H]3[C@]45CN6CCCC/C=C\CC[C@]3(C=C(c3nccc7c3[nH]c3c(O)cccc37)[C@H]4CC6)O[C@@]2(CC1)C5.O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@]34CC[C@@H](CCCN3[C@@H]12)O4
InChIInChI=1S/C46H54N4O7.C40H48N4O4.C36H42N4O3.C36H44N4O2/c1-27(51)40-44-36(28(2)55-29(3)52)25-33(56-30(4)53)15-13-22-50(44)45-32-14-10-8-6-7-9-11-21-49-23-19-38(46(40,45)26-49)37(24-32)42-43-35(18-20-47-42)34-16-12-17-39(41(34)48-43)57-31(5)54;1-27(45)47-34-16-13-15-30-31-17-20-41-36(37(31)42-35(30)34)32-25-40(48-28(2)46)19-10-6-3-4-7-11-21-43-23-18-33(32)39(26-43)24-29-14-9-5-8-12-22-44(29)38(39)40;41-24-9-8-19-40-33-34-22-36(40,16-12-24)43-35(33)15-5-3-1-2-4-6-18-39(23-34)20-14-28(34)27(21-35)31-32-26(13-17-37-31)25-10-7-11-29(42)30(25)38-32;41-35-16-7-3-1-2-4-8-19-39-21-15-29(34(24-39)23-36-17-13-25(42-36)10-9-20-40(36)33(34)35)28(22-35)31-32-27(14-18-37-31)26-11-5-6-12-30(26)38-32/h6,8,12,16-18,20,24,33,37-38,45,48H,7,9-11,13-15,19,21-23,25-26H2,1-5H3;3,6,9,13-17,20,25,29,33,38,42H,4-5,7-8,10-12,18-19,21-24,26H2,1-2H3;1,3,7,10-11,13,17,21,28,33,38,42H,2,4-6,8-9,12,14-16,18-20,22-23H2;1,3,5-6,11-12,14,18,22,25,29,33,38,41H,2,4,7-10,13,15-17,19-21,23-24H2/b8-6-,36-28+;6-3-,14-9-;2*3-1-/t33-,37+,38+,45+,46+;29-,33-,38+,39-,40-;28-,33+,34-,35-,36+;25-,29+,33+,34+,35+,36+/m0111/s1
InChIKeyHWGSHXSWZHTIPV-JXRBYKOCSA-N
XLogP28.07
TPSA365.20 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002567.34
LogP ≤ 528.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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 158606299) is [(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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 CC(=O)O/C(C)=C1\C[C@@H](OC(C)=O)CCCN2C1=C(C(C)=O)[C@@]13CN4CCCC/C=C\CCC(=C[C@@H](c5nccc6c5[nH]c5c(OC(C)=O)cccc56)[C@H]1CC4)[C@@H]23.CC(=O)Oc1cccc2c1[nH]c1c(C3=C[C@]4(OC(C)=O)CC/C=C\CCCCN5CC[C@H]3[C@@]3(C[C@H]6/C=C\CCCCN6[C@@H]34)C5)nccc12.O=C1CCCN2[C@H]3[C@]45CN6CCCC/C=C\CC[C@]3(C=C(c3nccc7c3[nH]c3c(O)cccc37)[C@H]4CC6)O[C@@]2(CC1)C5.O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@]34CC[C@@H](CCCN3[C@@H]12)O4.
What is the InChIKey of [(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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 HWGSHXSWZHTIPV-JXRBYKOCSA-N. The full InChI is InChI=1S/C46H54N4O7.C40H48N4O4.C36H42N4O3.C36H44N4O2/c1-27(51)40-44-36(28(2)55-29(3)52)25-33(56-30(4)53)15-13-22-50(44)45-32-14-10-8-6-7-9-11-21-49-23-19-38(46(40,45)26-49)37(24-32)42-43-35(18-20-47-42)34-16-12-17-39(41(34)48-43)57-31(5)54;1-27(45)47-34-16-13-15-30-31-17-20-41-36(37(31)42-35(30)34)32-25-40(48-28(2)46)19-10-6-3-4-7-11-21-43-23-18-33(32)39(26-43)24-29-14-9-5-8-12-22-44(29)38(39)40;41-24-9-8-19-40-33-34-22-36(40,16-12-24)43-35(33)15-5-3-1-2-4-6-18-39(23-34)20-14-28(34)27(21-35)31-32-26(13-17-37-31)25-10-7-11-29(42)30(25)38-32;41-35-16-7-3-1-2-4-8-19-39-21-15-29(34(24-39)23-36-17-13-25(42-36)10-9-20-40(36)33(34)35)28(22-35)31-32-27(14-18-37-31)26-11-5-6-12-30(26)38-32/h6,8,12,16-18,20,24,33,37-38,45,48H,7,9-11,13-15,19,21-23,25-26H2,1-5H3;3,6,9,13-17,20,25,29,33,38,42H,4-5,7-8,10-12,18-19,21-24,26H2,1-2H3;1,3,7,10-11,13,17,21,28,33,38,42H,2,4-6,8-9,12,14-16,18-20,22-23H2;1,3,5-6,11-12,14,18,22,25,29,33,38,41H,2,4,7-10,13,15-17,19-21,23-24H2/b8-6-,36-28+;6-3-,14-9-;2*3-1-/t33-,37+,38+,45+,46+;29-,33-,38+,39-,40-;28-,33+,34-,35-,36+;25-,29+,33+,34+,35+,36+/m0111/s1.
What are the key properties of [(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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 2567.34 g/mol, XLogP of 28.07, 10 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5E,7S,12R,16Z,25R)-3-acetyl-5-(1-acetyloxyethylidene)-25-(8-acetyloxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-3,13(26),16-trien-7-yl] acetate;[1-[(1S,2S,4S,5Z,12S,13R,16Z)-13-acetyloxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-25-yl]-9H-pyrido[3,4-b]indol-8-yl] acetate;(1R,2S,10S,12S,13S,21Z)-26-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one;(1R,2R,4S,7R,12S,13S,16Z)-25-(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 158606299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).