[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate

[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate (PubChem CID 102234360) has the molecular formula C48H45F3N4O11S and a molecular weight of 942.97 g/mol. Its IUPAC name is [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate.

Molecular Properties

Compound Name	[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate
PubChem CID	102234360
Molecular Formula	C48H45F3N4O11S
Molecular Weight	942.97 g/mol
Exact Mass	942.28
IUPAC Name	[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate
SMILES	COc1cc2c(cc1O)CCN(C(=O)c1cccc(C(F)(F)F)c1)[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4
InChI	InChI=1S/C48H45F3N4O11S/c1-21-12-26-14-29-30(17-52)55-31-18-63-46(60)47(28-16-33(61-5)32(57)15-24(28)10-11-54(47)45(59)25-8-7-9-27(13-25)48(49,50)51)19-67-44(38(55)37(53(29)4)34(26)39(58)40(21)62-6)36-35(31)43-42(64-20-65-43)22(2)41(36)66-23(3)56/h7-9,12-13,15-16,29-31,37-38,44,57-58H,10-11,14,18-20H2,1-6H3/t29-,30-,31-,37+,38+,44+,47+/m0/s1
InChIKey	YFMLRJYFUNIUDX-VTDBRFHCSA-N
XLogP	6.56
TPSA	180.56 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	4
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.97
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate?

The IUPAC name of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate (CID 102234360) is [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate.

What is the SMILES notation for [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate?

The canonical SMILES for [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate is COc1cc2c(cc1O)CCN(C(=O)c1cccc(C(F)(F)F)c1)[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate?

The InChIKey is YFMLRJYFUNIUDX-VTDBRFHCSA-N. The full InChI is InChI=1S/C48H45F3N4O11S/c1-21-12-26-14-29-30(17-52)55-31-18-63-46(60)47(28-16-33(61-5)32(57)15-24(28)10-11-54(47)45(59)25-8-7-9-27(13-25)48(49,50)51)19-67-44(38(55)37(53(29)4)34(26)39(58)40(21)62-6)36-35(31)43-42(64-20-65-43)22(2)41(36)66-23(3)56/h7-9,12-13,15-16,29-31,37-38,44,57-58H,10-11,14,18-20H2,1-6H3/t29-,30-,31-,37+,38+,44+,47+/m0/s1.

What are the key properties of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate?

Where does this data come from?

All data for [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[3-(trifluoromethyl)benzoyl]spiro[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-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate is sourced from PubChem (CID 102234360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).