[(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate

C34H37N3O11S — CID 173498309

IUPAC[(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate
SMILESCOCOc1c(OC)c(C)cc2c1[C@@H]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SC[C@H](OC(C)=O)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C34H37N3O11S/c1-14-7-18-8-19-20(9-35)37-21-10-43-34(40)22(47-16(3)38)11-49-33(27(37)26(36-19)23(18)31(28(14)42-6)44-12-41-5)25-24(21)32-30(45-13-46-32)15(2)29(25)48-17(4)39/h7,19-22,26-27,33,36H,8,10-13H2,1-6H3/t19-,20-,21-,22-,26-,27?,33+/m0/s1
InChIKeyQRXJFTOSCQJLQZ-FNPVHRQSSA-N
MW695.75 g/mol
LogP3.10
Rot. Bonds6

About [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate

[(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate (PubChem CID 173498309) has the molecular formula C34H37N3O11S and a molecular weight of 695.75 g/mol. Its IUPAC name is [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate
PubChem CID173498309
Molecular FormulaC34H37N3O11S
Molecular Weight695.75 g/mol
Exact Mass695.21
IUPAC Name[(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate
SMILESCOCOc1c(OC)c(C)cc2c1[C@@H]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SC[C@H](OC(C)=O)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
InChIInChI=1S/C34H37N3O11S/c1-14-7-18-8-19-20(9-35)37-21-10-43-34(40)22(47-16(3)38)11-49-33(27(37)26(36-19)23(18)31(28(14)42-6)44-12-41-5)25-24(21)32-30(45-13-46-32)15(2)29(25)48-17(4)39/h7,19-22,26-27,33,36H,8,10-13H2,1-6H3/t19-,20-,21-,22-,26-,27?,33+/m0/s1
InChIKeyQRXJFTOSCQJLQZ-FNPVHRQSSA-N
XLogP3.10
TPSA164.11 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate?
The IUPAC name of [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate (CID 173498309) is [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate.
What is the SMILES notation for [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate?
The canonical SMILES for [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate is COCOc1c(OC)c(C)cc2c1[C@@H]1N[C@@H](C2)[C@H](C#N)N2C1[C@@H]1SC[C@H](OC(C)=O)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.
What is the InChIKey of [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate?
The InChIKey is QRXJFTOSCQJLQZ-FNPVHRQSSA-N. The full InChI is InChI=1S/C34H37N3O11S/c1-14-7-18-8-19-20(9-35)37-21-10-43-34(40)22(47-16(3)38)11-49-33(27(37)26(36-19)23(18)31(28(14)42-6)44-12-41-5)25-24(21)32-30(45-13-46-32)15(2)29(25)48-17(4)39/h7,19-22,26-27,33,36H,8,10-13H2,1-6H3/t19-,20-,21-,22-,26-,27?,33+/m0/s1.
What are the key properties of [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate?
[(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate has a molecular weight of 695.75 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,11S,12R,14R,26R)-22-acetyloxy-12-cyano-6-methoxy-5-(methoxymethoxy)-7,21-dimethyl-27-oxo-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-26-yl] acetate is sourced from PubChem (CID 173498309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).