[(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate

C33H37N3O10S — CID 59744145

About [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate

[(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate (PubChem CID 59744145) has the molecular formula C33H37N3O10S and a molecular weight of 667.74 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate
• PubChem CID: 59744145
• Molecular Formula: C33H37N3O10S
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.22
• IUPAC Name: [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate
• SMILES: COCOc1c(OC)c(C)cc2c1[C@@H]1C3[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
• InChI: InChI=1S/C33H37N3O10S/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/h7,18-21,25-26,32,38H,8,10-13H2,1-6H3/t18-,19-,20+,21?,25+,26?,32+/m0/s1
• InChIKey: LDLVGFXEUQRLPX-XBVLRWDOSA-N
• XLogP: 2.87
• TPSA: 149.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.74
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate?

The IUPAC name of [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate (CID 59744145) is [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate.

What is the SMILES notation for [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate?

The canonical SMILES for [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate is COCOc1c(OC)c(C)cc2c1[C@@H]1C3[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,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate?

The InChIKey is LDLVGFXEUQRLPX-XBVLRWDOSA-N. The full InChI is InChI=1S/C33H37N3O10S/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/h7,18-21,25-26,32,38H,8,10-13H2,1-6H3/t18-,19-,20+,21?,25+,26?,32+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate?

[(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate has a molecular weight of 667.74 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14S)-12-cyano-26-hydroxy-6-methoxy-5-(methoxymethoxy)-7,21,30-trimethyl-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-22-yl] acetate is sourced from PubChem (CID 59744145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).