[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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

C50H47N5O11S — CID 53357595

IUPAC[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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
SMILESCOc1cc2c(cc1O)CCN(C(=O)c1ccnc3ccccc13)[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
InChIInChI=1S/C50H47N5O11S/c1-23-15-27-16-32-33(19-51)55-34-20-63-49(60)50(30-18-36(61-5)35(57)17-26(30)12-14-54(50)48(59)29-11-13-52-31-10-8-7-9-28(29)31)21-67-47(41(55)40(53(32)4)37(27)42(58)43(23)62-6)39-38(34)46-45(64-22-65-46)24(2)44(39)66-25(3)56/h7-11,13,15,17-18,32-34,40-41,47,57-58H,12,14,16,20-22H2,1-6H3/t32-,33-,34+,40+,41+,47+,50+/m0/s1
InChIKeyUGUULUZSFWCIKC-UJXRJDAUSA-N
MW926.02 g/mol
LogP6.09
Rot. Bonds4

About [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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 53357595) has the molecular formula C50H47N5O11S and a molecular weight of 926.02 g/mol. Its IUPAC name is [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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 CID53357595
Molecular FormulaC50H47N5O11S
Molecular Weight926.02 g/mol
Exact Mass925.30
IUPAC Name[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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
SMILESCOc1cc2c(cc1O)CCN(C(=O)c1ccnc3ccccc13)[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
InChIInChI=1S/C50H47N5O11S/c1-23-15-27-16-32-33(19-51)55-34-20-63-49(60)50(30-18-36(61-5)35(57)17-26(30)12-14-54(50)48(59)29-11-13-52-31-10-8-7-9-28(29)31)21-67-47(41(55)40(53(32)4)37(27)42(58)43(23)62-6)39-38(34)46-45(64-22-65-46)24(2)44(39)66-25(3)56/h7-11,13,15,17-18,32-34,40-41,47,57-58H,12,14,16,20-22H2,1-6H3/t32-,33-,34+,40+,41+,47+,50+/m0/s1
InChIKeyUGUULUZSFWCIKC-UJXRJDAUSA-N
XLogP6.09
TPSA193.45 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.02
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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 53357595) is [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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)c1ccnc3ccccc13)[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,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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 UGUULUZSFWCIKC-UJXRJDAUSA-N. The full InChI is InChI=1S/C50H47N5O11S/c1-23-15-27-16-32-33(19-51)55-34-20-63-49(60)50(30-18-36(61-5)35(57)17-26(30)12-14-54(50)48(59)29-11-13-52-31-10-8-7-9-28(29)31)21-67-47(41(55)40(53(32)4)37(27)42(58)43(23)62-6)39-38(34)46-45(64-22-65-46)24(2)44(39)66-25(3)56/h7-11,13,15,17-18,32-34,40-41,47,57-58H,12,14,16,20-22H2,1-6H3/t32-,33-,34+,40+,41+,47+,50+/m0/s1.
What are the key properties of [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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 has a molecular weight of 926.02 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(quinoline-4-carbonyl)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 53357595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).