[(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

C39H46N4O12S — CID 91528436

IUPAC[(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
SMILESC=CCOC(=O)NC1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@@H]([C@@H]1C#N)N2C)OCO4
InChIInChI=1S/C39H46N4O12S/c1-8-9-50-39(46)41-23-16-56-37-29-28(36-34(53-18-54-36)20(3)33(29)55-21(4)44)26(15-51-38(23)45)43-25(14-40)24-13-22-12-19(2)32(48-7)35(52-17-49-11-10-47-6)27(22)30(31(37)43)42(24)5/h8,12,23-26,30-31,37H,1,9-11,13,15-18H2,2-7H3,(H,41,46)/t23?,24-,25-,26-,30+,31?,37+/m0/s1
InChIKeyKNOJMYZCYMWMGQ-AGIHBAGMSA-N
MW794.88 g/mol
LogP3.81
Rot. Bonds11

About [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate

[(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (PubChem CID 91528436) has the molecular formula C39H46N4O12S and a molecular weight of 794.88 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
PubChem CID91528436
Molecular FormulaC39H46N4O12S
Molecular Weight794.88 g/mol
Exact Mass794.28
IUPAC Name[(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate
SMILESC=CCOC(=O)NC1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@@H]([C@@H]1C#N)N2C)OCO4
InChIInChI=1S/C39H46N4O12S/c1-8-9-50-39(46)41-23-16-56-37-29-28(36-34(53-18-54-36)20(3)33(29)55-21(4)44)26(15-51-38(23)45)43-25(14-40)24-13-22-12-19(2)32(48-7)35(52-17-49-11-10-47-6)27(22)30(31(37)43)42(24)5/h8,12,23-26,30-31,37H,1,9-11,13,15-18H2,2-7H3,(H,41,46)/t23?,24-,25-,26-,30+,31?,37+/m0/s1
InChIKeyKNOJMYZCYMWMGQ-AGIHBAGMSA-N
XLogP3.81
TPSA176.58 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.88
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
The IUPAC name of [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate (CID 91528436) is [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate.
What is the SMILES notation for [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
The canonical SMILES for [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is C=CCOC(=O)NC1CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3OCOCCOC)C[C@@H]([C@@H]1C#N)N2C)OCO4.
What is the InChIKey of [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
The InChIKey is KNOJMYZCYMWMGQ-AGIHBAGMSA-N. The full InChI is InChI=1S/C39H46N4O12S/c1-8-9-50-39(46)41-23-16-56-37-29-28(36-34(53-18-54-36)20(3)33(29)55-21(4)44)26(15-51-38(23)45)43-25(14-40)24-13-22-12-19(2)32(48-7)35(52-17-49-11-10-47-6)27(22)30(31(37)43)42(24)5/h8,12,23-26,30-31,37H,1,9-11,13,15-18H2,2-7H3,(H,41,46)/t23?,24-,25-,26-,30+,31?,37+/m0/s1.
What are the key properties of [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate?
[(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate has a molecular weight of 794.88 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,11S,12R,14R)-12-cyano-6-methoxy-5-(2-methoxyethoxymethoxy)-7,21,30-trimethyl-27-oxo-26-(prop-2-enoxycarbonylamino)-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaen-22-yl] acetate is sourced from PubChem (CID 91528436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).