[(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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

C33H35N3O10S — CID 164517220

IUPAC[(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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
SMILESCOCOc1c(OC)c(C)cc2c1C1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C33H35N3O10S/c1-14-7-17-8-18-19(9-34)36-20-10-42-33(39)21(38)11-47-32(24-23(20)31-29(44-13-45-31)15(2)28(24)46-16(3)37)26(36)25(35(18)4)22(17)30(27(14)41-6)43-12-40-5/h7,18-20,25-26,32H,8,10-13H2,1-6H3/t18-,19-,20-,25?,26+,32+/m0/s1
InChIKeyHTYFUNUXQPWCDD-SRSOKEGFSA-N
MW665.72 g/mol
LogP3.08
Rot. Bonds5

About [(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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 164517220) has the molecular formula C33H35N3O10S and a molecular weight of 665.72 g/mol. Its IUPAC name is [(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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 CID164517220
Molecular FormulaC33H35N3O10S
Molecular Weight665.72 g/mol
Exact Mass665.20
IUPAC Name[(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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
SMILESCOCOc1c(OC)c(C)cc2c1C1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
InChIInChI=1S/C33H35N3O10S/c1-14-7-17-8-18-19(9-34)36-20-10-42-33(39)21(38)11-47-32(24-23(20)31-29(44-13-45-31)15(2)28(24)46-16(3)37)26(36)25(35(18)4)22(17)30(27(14)41-6)43-12-40-5/h7,18-20,25-26,32H,8,10-13H2,1-6H3/t18-,19-,20-,25?,26+,32+/m0/s1
InChIKeyHTYFUNUXQPWCDD-SRSOKEGFSA-N
XLogP3.08
TPSA146.09 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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 164517220) is [(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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 COCOc1c(OC)c(C)cc2c1C1[C@@H]3[C@@H]4SCC(=O)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.
What is the InChIKey of [(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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 HTYFUNUXQPWCDD-SRSOKEGFSA-N. The full InChI is InChI=1S/C33H35N3O10S/c1-14-7-17-8-18-19(9-34)36-20-10-42-33(39)21(38)11-47-32(24-23(20)31-29(44-13-45-31)15(2)28(24)46-16(3)37)26(36)25(35(18)4)22(17)30(27(14)41-6)43-12-40-5/h7,18-20,25-26,32H,8,10-13H2,1-6H3/t18-,19-,20-,25?,26+,32+/m0/s1.
What are the key properties of [(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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 665.72 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,11S,12R,14R)-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-26,27-dioxo-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 164517220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).