[15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate

C41H54N4O4 — CID 89137868

IUPAC[15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate
SMILESCCC12CCCNC(/C(=C\C(O)=C(/C)O)C3CC4(CC)CCCN5CCc6c(n3c3ccc(OC(C)=O)cc63)C54)=C\C3=C1N(CCC2)CC3
InChIInChI=1S/C41H54N4O4/c1-5-40-14-7-17-42-33(22-28-12-20-43(38(28)40)18-8-15-40)32(24-36(48)26(3)46)35-25-41(6-2)16-9-19-44-21-13-30-31-23-29(49-27(4)47)10-11-34(31)45(35)37(30)39(41)44/h10-11,22-24,35,39,42,46,48H,5-9,12-21,25H2,1-4H3/b32-24+,33-22-,36-26-
InChIKeyPWKXENHFUDBQMV-ZWVKAZEKSA-N
MW666.91 g/mol
LogP8.29
Rot. Bonds6

About [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate

[15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate (PubChem CID 89137868) has the molecular formula C41H54N4O4 and a molecular weight of 666.91 g/mol. Its IUPAC name is [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate.

Molecular Properties

Compound Name[15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate
PubChem CID89137868
Molecular FormulaC41H54N4O4
Molecular Weight666.91 g/mol
Exact Mass666.41
IUPAC Name[15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate
SMILESCCC12CCCNC(/C(=C\C(O)=C(/C)O)C3CC4(CC)CCCN5CCc6c(n3c3ccc(OC(C)=O)cc63)C54)=C\C3=C1N(CCC2)CC3
InChIInChI=1S/C41H54N4O4/c1-5-40-14-7-17-42-33(22-28-12-20-43(38(28)40)18-8-15-40)32(24-36(48)26(3)46)35-25-41(6-2)16-9-19-44-21-13-30-31-23-29(49-27(4)47)10-11-34(31)45(35)37(30)39(41)44/h10-11,22-24,35,39,42,46,48H,5-9,12-21,25H2,1-4H3/b32-24+,33-22-,36-26-
InChIKeyPWKXENHFUDBQMV-ZWVKAZEKSA-N
XLogP8.29
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate?
The IUPAC name of [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate (CID 89137868) is [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate.
What is the SMILES notation for [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate?
The canonical SMILES for [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate is CCC12CCCNC(/C(=C\C(O)=C(/C)O)C3CC4(CC)CCCN5CCc6c(n3c3ccc(OC(C)=O)cc63)C54)=C\C3=C1N(CCC2)CC3.
What is the InChIKey of [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate?
The InChIKey is PWKXENHFUDBQMV-ZWVKAZEKSA-N. The full InChI is InChI=1S/C41H54N4O4/c1-5-40-14-7-17-42-33(22-28-12-20-43(38(28)40)18-8-15-40)32(24-36(48)26(3)46)35-25-41(6-2)16-9-19-44-21-13-30-31-23-29(49-27(4)47)10-11-34(31)45(35)37(30)39(41)44/h10-11,22-24,35,39,42,46,48H,5-9,12-21,25H2,1-4H3/b32-24+,33-22-,36-26-.
What are the key properties of [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate?
[15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate has a molecular weight of 666.91 g/mol, XLogP of 8.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [15-ethyl-17-[(1Z,3Z)-1-[(13Z)-8-ethyl-4,12-diazatricyclo[6.6.1.04,15]pentadeca-1(15),13-dien-13-yl]-3,4-dihydroxypenta-1,3-dienyl]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18)-tetraen-5-yl] acetate is sourced from PubChem (CID 89137868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).