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

C49H47N5O11S — CID 56659642

IUPAC[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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)c1c[nH]c3ccccc13)[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/C49H47N5O11S/c1-22-13-26-14-31-32(17-50)54-33-19-62-48(59)49(29-16-35(60-5)34(56)15-25(29)11-12-53(49)47(58)28-18-51-30-10-8-7-9-27(28)30)20-66-46(40(54)39(52(31)4)36(26)41(57)42(22)61-6)38-37(33)45-44(63-21-64-45)23(2)43(38)65-24(3)55/h7-10,13,15-16,18,31-33,39-40,46,51,56-57H,11-12,14,19-21H2,1-6H3/t31-,32-,33+,39+,40+,46+,49+/m0/s1
InChIKeyKAUNAEKMQKMVIT-VUDUMSEOSA-N
MW914.01 g/mol
LogP6.02
Rot. Bonds4

About [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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 56659642) has the molecular formula C49H47N5O11S and a molecular weight of 914.01 g/mol. Its IUPAC name is [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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 CID56659642
Molecular FormulaC49H47N5O11S
Molecular Weight914.01 g/mol
Exact Mass913.30
IUPAC Name[(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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)c1c[nH]c3ccccc13)[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/C49H47N5O11S/c1-22-13-26-14-31-32(17-50)54-33-19-62-48(59)49(29-16-35(60-5)34(56)15-25(29)11-12-53(49)47(58)28-18-51-30-10-8-7-9-27(28)30)20-66-46(40(54)39(52(31)4)36(26)41(57)42(22)61-6)38-37(33)45-44(63-21-64-45)23(2)43(38)65-24(3)55/h7-10,13,15-16,18,31-33,39-40,46,51,56-57H,11-12,14,19-21H2,1-6H3/t31-,32-,33+,39+,40+,46+,49+/m0/s1
InChIKeyKAUNAEKMQKMVIT-VUDUMSEOSA-N
XLogP6.02
TPSA196.35 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.01
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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,14S,26R)-12-cyano-5,6'-dihydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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 56659642) is [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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)c1c[nH]c3ccccc13)[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-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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 KAUNAEKMQKMVIT-VUDUMSEOSA-N. The full InChI is InChI=1S/C49H47N5O11S/c1-22-13-26-14-31-32(17-50)54-33-19-62-48(59)49(29-16-35(60-5)34(56)15-25(29)11-12-53(49)47(58)28-18-51-30-10-8-7-9-27(28)30)20-66-46(40(54)39(52(31)4)36(26)41(57)42(22)61-6)38-37(33)45-44(63-21-64-45)23(2)43(38)65-24(3)55/h7-10,13,15-16,18,31-33,39-40,46,51,56-57H,11-12,14,19-21H2,1-6H3/t31-,32-,33+,39+,40+,46+,49+/m0/s1.
What are the key properties of [(1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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 914.01 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 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-5,6'-dihydroxy-2'-(1H-indole-3-carbonyl)-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[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 56659642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).