(13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol

C38H44N4O — CID 135908479

IUPAC(13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol
SMILESC=Cc1c2c(nc3cc(O)c([C@@H]4C[C@@]5(CC)CCCN6CCc7c(n4c4ccccc74)[C@H]65)cc13)N1CCC[C@](CC)(C2)C1
InChIInChI=1S/C38H44N4O/c1-4-24-27-19-28(33(43)20-30(27)39-36-29(24)21-37(5-2)14-9-17-41(36)23-37)32-22-38(6-3)15-10-16-40-18-13-26-25-11-7-8-12-31(25)42(32)34(26)35(38)40/h4,7-8,11-12,19-20,32,35,43H,1,5-6,9-10,13-18,21-23H2,2-3H3/t32-,35-,37+,38+/m0/s1
InChIKeyZEWZJFWYVWSQKO-LOCAODKASA-N
MW572.80 g/mol
LogP8.17
Rot. Bonds4

About (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol

(13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol (PubChem CID 135908479) has the molecular formula C38H44N4O and a molecular weight of 572.80 g/mol. Its IUPAC name is (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol.

Molecular Properties

Compound Name(13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol
PubChem CID135908479
Molecular FormulaC38H44N4O
Molecular Weight572.80 g/mol
Exact Mass572.35
IUPAC Name(13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol
SMILESC=Cc1c2c(nc3cc(O)c([C@@H]4C[C@@]5(CC)CCCN6CCc7c(n4c4ccccc74)[C@H]65)cc13)N1CCC[C@](CC)(C2)C1
InChIInChI=1S/C38H44N4O/c1-4-24-27-19-28(33(43)20-30(27)39-36-29(24)21-37(5-2)14-9-17-41(36)23-37)32-22-38(6-3)15-10-16-40-18-13-26-25-11-7-8-12-31(25)42(32)34(26)35(38)40/h4,7-8,11-12,19-20,32,35,43H,1,5-6,9-10,13-18,21-23H2,2-3H3/t32-,35-,37+,38+/m0/s1
InChIKeyZEWZJFWYVWSQKO-LOCAODKASA-N
XLogP8.17
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol?
The IUPAC name of (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol (CID 135908479) is (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol.
What is the SMILES notation for (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol?
The canonical SMILES for (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol is C=Cc1c2c(nc3cc(O)c([C@@H]4C[C@@]5(CC)CCCN6CCc7c(n4c4ccccc74)[C@H]65)cc13)N1CCC[C@](CC)(C2)C1.
What is the InChIKey of (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol?
The InChIKey is ZEWZJFWYVWSQKO-LOCAODKASA-N. The full InChI is InChI=1S/C38H44N4O/c1-4-24-27-19-28(33(43)20-30(27)39-36-29(24)21-37(5-2)14-9-17-41(36)23-37)32-22-38(6-3)15-10-16-40-18-13-26-25-11-7-8-12-31(25)42(32)34(26)35(38)40/h4,7-8,11-12,19-20,32,35,43H,1,5-6,9-10,13-18,21-23H2,2-3H3/t32-,35-,37+,38+/m0/s1.
What are the key properties of (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol?
(13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol has a molecular weight of 572.80 g/mol, XLogP of 8.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-10-ethenyl-13-ethyl-7-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-1,3-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaen-6-ol is sourced from PubChem (CID 135908479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).