[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate

About [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate

[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate (PubChem CID 89022877) has the molecular formula C46H44N4O10S and a molecular weight of 844.94 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name	[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate
PubChem CID	89022877
Molecular Formula	C46H44N4O10S
Molecular Weight	844.94 g/mol
Exact Mass	844.28
IUPAC Name	[(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate
SMILES	COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(=O)/C=C/c4ccccc4)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4
InChI	InChI=1S/C46H44N4O10S/c1-22-14-26-15-28-29(18-47)50-30-19-57-45(54)46(27-17-32(55-3)31(51)16-25(27)12-13-48-46)20-61-44(38(50)37(49-28)34(26)39(53)40(22)56-4)36-35(30)43-42(58-21-59-43)23(2)41(36)60-33(52)11-10-24-8-6-5-7-9-24/h5-11,14,16-17,28-30,37-38,44,48-49,51,53H,12-13,15,19-21H2,1-4H3/b11-10+/t28-,29-,30-,37+,38?,44+,46+/m0/s1
InChIKey	DXJVUZWRIJCCPD-SVIXLVHDSA-N
XLogP	5.34
TPSA	181.07 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	5
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.94
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate (CID 89022877) is [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate is COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(=O)/C=C/c4ccccc4)c(C)c4c(c3[C@H](COC1=O)N1C2[C@@H]2N[C@@H](Cc3cc(C)c(OC)c(O)c32)[C@@H]1C#N)OCO4.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is DXJVUZWRIJCCPD-SVIXLVHDSA-N. The full InChI is InChI=1S/C46H44N4O10S/c1-22-14-26-15-28-29(18-47)50-30-19-57-45(54)46(27-17-32(55-3)31(51)16-25(27)12-13-48-46)20-61-44(38(50)37(49-28)34(26)39(53)40(22)56-4)36-35(30)43-42(58-21-59-43)23(2)41(36)60-33(52)11-10-24-8-6-5-7-9-24/h5-11,14,16-17,28-30,37-38,44,48-49,51,53H,12-13,15,19-21H2,1-4H3/b11-10+/t28-,29-,30-,37+,38?,44+,46+/m0/s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate?

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21-dimethyl-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-dihydro-2H-isoquinoline]-22-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 89022877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).