[(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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

C55H53N3O12S — CID 59384087

About [(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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 59384087) has the molecular formula C55H53N3O12S and a molecular weight of 980.10 g/mol. Its IUPAC name is [(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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: 59384087
• Molecular Formula: C55H53N3O12S
• Molecular Weight: 980.10 g/mol
• Exact Mass: 979.33
• IUPAC Name: [(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]2c3c(cc(C)c(OC)c3OC(=O)/C=C/c3ccccc3)C[C@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C55H53N3O12S/c1-29-22-34-23-36-53(62)58-37-26-66-54(63)55(35-25-39(64-4)38(59)24-33(35)20-21-56-55)27-71-52(44-43(37)50-49(67-28-68-50)30(2)48(44)69-40(60)18-16-31-12-8-6-9-13-31)46(58)45(57(36)3)42(34)51(47(29)65-5)70-41(61)19-17-32-14-10-7-11-15-32/h6-19,22,24-25,36-37,45-46,52-53,56,59,62H,20-21,23,26-28H2,1-5H3/b18-16+,19-17+/t36-,37-,45-,46?,52-,53+,55-/m1/s1
• InChIKey: DXDZWRHSPVCHQM-GRBCCXSFSA-N
• XLogP: 7.02
• TPSA: 174.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.10
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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 59384087) is [(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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]2c3c(cc(C)c(OC)c3OC(=O)/C=C/c3ccccc3)C[C@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of [(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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 DXDZWRHSPVCHQM-GRBCCXSFSA-N. The full InChI is InChI=1S/C55H53N3O12S/c1-29-22-34-23-36-53(62)58-37-26-66-54(63)55(35-25-39(64-4)38(59)24-33(35)20-21-56-55)27-71-52(44-43(37)50-49(67-28-68-50)30(2)48(44)69-40(60)18-16-31-12-8-6-9-13-31)46(58)45(57(36)3)42(34)51(47(29)65-5)70-41(61)19-17-32-14-10-7-11-15-32/h6-19,22,24-25,36-37,45-46,52-53,56,59,62H,20-21,23,26-28H2,1-5H3/b18-16+,19-17+/t36-,37-,45-,46?,52-,53+,55-/m1/s1.

What are the key properties of [(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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 has a molecular weight of 980.10 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11R,12S,14S,26R)-6',12-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5-[(E)-3-phenylprop-2-enoyl]oxyspiro[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 59384087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).