[(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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

C42H46N4O11S — CID 89240201

About [(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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 89240201) has the molecular formula C42H46N4O11S and a molecular weight of 814.91 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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: 89240201
• Molecular Formula: C42H46N4O11S
• Molecular Weight: 814.91 g/mol
• Exact Mass: 814.29
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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
• SMILES: COCCOc1c(OC)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@H](NC(=O)OCc5ccccc5)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C
• InChI: InChI=1S/C42H46N4O11S/c1-21-14-25-15-27-28(16-43)46-29-18-53-41(48)26(44-42(49)54-17-24-10-8-7-9-11-24)19-58-40(32-31(29)39-37(55-20-56-39)22(2)36(32)57-23(3)47)34(46)33(45(27)4)30(25)38(35(21)51-6)52-13-12-50-5/h7-11,14,26-29,33-34,40H,12-13,15,17-20H2,1-6H3,(H,44,49)/t26-,27-,28-,29-,33+,34?,40+/m0/s1
• InChIKey: IMTVVJZCZBVFTO-PAHALQGNSA-N
• XLogP: 4.85
• TPSA: 167.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.91
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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 89240201) is [(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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 COCCOc1c(OC)c(C)cc2c1[C@@H]1C3[C@@H]4SC[C@H](NC(=O)OCc5ccccc5)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,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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 IMTVVJZCZBVFTO-PAHALQGNSA-N. The full InChI is InChI=1S/C42H46N4O11S/c1-21-14-25-15-27-28(16-43)46-29-18-53-41(48)26(44-42(49)54-17-24-10-8-7-9-11-24)19-58-40(32-31(29)39-37(55-20-56-39)22(2)36(32)57-23(3)47)34(46)33(45(27)4)30(25)38(35(21)51-6)52-13-12-50-5/h7-11,14,26-29,33-34,40H,12-13,15,17-20H2,1-6H3,(H,44,49)/t26-,27-,28-,29-,33+,34?,40+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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 814.91 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-6-methoxy-5-(2-methoxyethoxy)-7,21,30-trimethyl-27-oxo-26-(phenylmethoxycarbonylamino)-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 89240201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).