[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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

C52H51N5O11S — CID 56673539

IUPAC[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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
SMILESC=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)c4O)C[C@@H]([C@@H]1C#N)N3C)OCO5)N(C(=O)c1c[nH]c3ccccc13)CC2
InChIInChI=1S/C52H51N5O11S/c1-8-15-64-38-18-28-13-14-56(50(60)31-21-54-33-12-10-9-11-30(31)33)52(32(28)19-37(38)62-6)23-69-49-41-40(48-47(66-24-67-48)26(3)46(41)68-27(4)58)36(22-65-51(52)61)57-35(20-53)34-17-29-16-25(2)45(63-7)44(59)39(29)42(43(49)57)55(34)5/h8-12,16,18-19,21,34-36,42-43,49,54,59H,1,13-15,17,22-24H2,2-7H3/t34-,35-,36+,42+,43+,49+,52+/m0/s1
InChIKeyQHTNSMSWYIYWIP-WKJAPPQRSA-N
MW954.07 g/mol
LogP6.88
Rot. Bonds7

About [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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 56673539) has the molecular formula C52H51N5O11S and a molecular weight of 954.07 g/mol. Its IUPAC name is [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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 CID56673539
Molecular FormulaC52H51N5O11S
Molecular Weight954.07 g/mol
Exact Mass953.33
IUPAC Name[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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
SMILESC=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)c4O)C[C@@H]([C@@H]1C#N)N3C)OCO5)N(C(=O)c1c[nH]c3ccccc13)CC2
InChIInChI=1S/C52H51N5O11S/c1-8-15-64-38-18-28-13-14-56(50(60)31-21-54-33-12-10-9-11-30(31)33)52(32(28)19-37(38)62-6)23-69-49-41-40(48-47(66-24-67-48)26(3)46(41)68-27(4)58)36(22-65-51(52)61)57-35(20-53)34-17-29-16-25(2)45(63-7)44(59)39(29)42(43(49)57)55(34)5/h8-12,16,18-19,21,34-36,42-43,49,54,59H,1,13-15,17,22-24H2,2-7H3/t34-,35-,36+,42+,43+,49+,52+/m0/s1
InChIKeyQHTNSMSWYIYWIP-WKJAPPQRSA-N
XLogP6.88
TPSA185.35 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.07
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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 56673539) is [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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)c4O)C[C@@H]([C@@H]1C#N)N3C)OCO5)N(C(=O)c1c[nH]c3ccccc13)CC2.
What is the InChIKey of [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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 QHTNSMSWYIYWIP-WKJAPPQRSA-N. The full InChI is InChI=1S/C52H51N5O11S/c1-8-15-64-38-18-28-13-14-56(50(60)31-21-54-33-12-10-9-11-30(31)33)52(32(28)19-37(38)62-6)23-69-49-41-40(48-47(66-24-67-48)26(3)46(41)68-27(4)58)36(22-65-51(52)61)57-35(20-53)34-17-29-16-25(2)45(63-7)44(59)39(29)42(43(49)57)55(34)5/h8-12,16,18-19,21,34-36,42-43,49,54,59H,1,13-15,17,22-24H2,2-7H3/t34-,35-,36+,42+,43+,49+,52+/m0/s1.
What are the key properties of [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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 954.07 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-prop-2-enoxyspiro[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 56673539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).