[(1R,2R,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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 72697040) has the molecular formula C49H51F3N4O11S and a molecular weight of 961.02 g/mol. Its IUPAC name is [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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	72697040
Molecular Formula	C49H51F3N4O11S
Molecular Weight	961.02 g/mol
Exact Mass	960.32
IUPAC Name	[(1R,2R,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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	C=CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1[C@@H]3[C@@H]3c4c(cc(C)c(OC)c4OCC=C)C[C@@H]([C@@H]1C#N)N3C)OCO5)N(C(=O)CC(F)(F)F)CC2
InChI	InChI=1S/C49H51F3N4O11S/c1-9-13-62-34-17-27-11-12-55(35(58)19-49(50,51)52)48(29(27)18-33(34)60-7)22-68-46-38-37(45-43(65-23-66-45)25(4)42(38)67-26(5)57)32(21-64-47(48)59)56-31(20-53)30-16-28-15-24(3)41(61-8)44(63-14-10-2)36(28)39(40(46)56)54(30)6/h9-10,15,17-18,30-32,39-40,46H,1-2,11-14,16,19,21-23H2,3-8H3/t30-,31-,32-,39-,40+,46+,48+/m0/s1
InChIKey	KASLUMCPCUKAQP-PEUOJJQWSA-N
XLogP	6.90
TPSA	158.56 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	10
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.02
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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 72697040) is [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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 C=CCOc1cc2c(cc1OC)[C@@]1(CS[C@@H]3c4c(OC(C)=O)c(C)c5c(c4[C@H](COC1=O)N1[C@@H]3[C@@H]3c4c(cc(C)c(OC)c4OCC=C)C[C@@H]([C@@H]1C#N)N3C)OCO5)N(C(=O)CC(F)(F)F)CC2.

What is the InChIKey of [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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 KASLUMCPCUKAQP-PEUOJJQWSA-N. The full InChI is InChI=1S/C49H51F3N4O11S/c1-9-13-62-34-17-27-11-12-55(35(58)19-49(50,51)52)48(29(27)18-33(34)60-7)22-68-46-38-37(45-43(65-23-66-45)25(4)42(38)67-26(5)57)32(21-64-47(48)59)56-31(20-53)30-16-28-15-24(3)41(61-8)44(63-14-10-2)36(28)39(40(46)56)54(30)6/h9-10,15,17-18,30-32,39-40,46H,1-2,11-14,16,19,21-23H2,3-8H3/t30-,31-,32-,39-,40+,46+,48+/m0/s1.

What are the key properties of [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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,3S,11S,12R,14R,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-enoxy)-2'-(3,3,3-trifluoropropanoyl)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 72697040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).