[(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate

C40H41N3O11 — CID 139584461

IUPAC[(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
SMILESCOc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)C1(OC)[C@H]3OC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC
InChIInChI=1S/C40H41N3O11/c1-19(2)13-27-34-32(23-11-10-22(50-4)18-25(23)41-34)36(40(53-7)39(49)42-12-8-9-26(42)37(47)43(27)40)54-38(48)24-16-21(44)17-30(52-6)31(24)35(46)33-28(45)14-20(3)15-29(33)51-5/h10-11,13-18,26-27,36,41,44-45H,8-9,12H2,1-7H3/t26-,27-,36-,40?/m0/s1
InChIKeyJFCHGIIEFAWEJI-BKUUUEHISA-N
MW739.78 g/mol
LogP5.24
Rot. Bonds9

About [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate

[(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate (PubChem CID 139584461) has the molecular formula C40H41N3O11 and a molecular weight of 739.78 g/mol. Its IUPAC name is [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate.

Molecular Properties

Compound Name[(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
PubChem CID139584461
Molecular FormulaC40H41N3O11
Molecular Weight739.78 g/mol
Exact Mass739.27
IUPAC Name[(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
SMILESCOc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)C1(OC)[C@H]3OC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC
InChIInChI=1S/C40H41N3O11/c1-19(2)13-27-34-32(23-11-10-22(50-4)18-25(23)41-34)36(40(53-7)39(49)42-12-8-9-26(42)37(47)43(27)40)54-38(48)24-16-21(44)17-30(52-6)31(24)35(46)33-28(45)14-20(3)15-29(33)51-5/h10-11,13-18,26-27,36,41,44-45H,8-9,12H2,1-7H3/t26-,27-,36-,40?/m0/s1
InChIKeyJFCHGIIEFAWEJI-BKUUUEHISA-N
XLogP5.24
TPSA177.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.78
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate?
The IUPAC name of [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate (CID 139584461) is [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate.
What is the SMILES notation for [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate?
The canonical SMILES for [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate is COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)C1(OC)[C@H]3OC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC.
What is the InChIKey of [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate?
The InChIKey is JFCHGIIEFAWEJI-BKUUUEHISA-N. The full InChI is InChI=1S/C40H41N3O11/c1-19(2)13-27-34-32(23-11-10-22(50-4)18-25(23)41-34)36(40(53-7)39(49)42-12-8-9-26(42)37(47)43(27)40)54-38(48)24-16-21(44)17-30(52-6)31(24)35(46)33-28(45)14-20(3)15-29(33)51-5/h10-11,13-18,26-27,36,41,44-45H,8-9,12H2,1-7H3/t26-,27-,36-,40?/m0/s1.
What are the key properties of [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate?
[(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate has a molecular weight of 739.78 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,12S,15S)-1,7-dimethoxy-12-(2-methylprop-1-enyl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraen-2-yl] 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate is sourced from PubChem (CID 139584461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).