[(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate

C57H55N3O13S — CID 58641629

About [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate

[(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate (PubChem CID 58641629) has the molecular formula C57H55N3O13S and a molecular weight of 1022.14 g/mol. Its IUPAC name is [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 58641629
• Molecular Formula: C57H55N3O13S
• Molecular Weight: 1022.14 g/mol
• Exact Mass: 1021.35
• IUPAC Name: [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate
• SMILES: COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)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/C57H55N3O13S/c1-30-23-36-24-38-55(64)60-39-27-68-56(65)57(37-26-40(66-5)41(25-35(37)21-22-58-57)72-42(62)19-17-33-13-9-7-10-14-33)28-74-54(46-45(39)52-51(69-29-70-52)31(2)50(46)71-32(3)61)48(60)47(59(38)4)44(36)53(49(30)67-6)73-43(63)20-18-34-15-11-8-12-16-34/h7-20,23,25-26,38-39,47-48,54-55,58,64H,21-22,24,27-29H2,1-6H3/b19-17+,20-18+/t38-,39-,47+,48?,54-,55+,57-/m1/s1
• InChIKey: CJFSOILVFZIWMK-PYGDHWBRSA-N
• XLogP: 7.24
• TPSA: 180.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.14
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate (CID 58641629) is [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate is COc1cc2c(cc1OC(=O)/C=C/c1ccccc1)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)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,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is CJFSOILVFZIWMK-PYGDHWBRSA-N. The full InChI is InChI=1S/C57H55N3O13S/c1-30-23-36-24-38-55(64)60-39-27-68-56(65)57(37-26-40(66-5)41(25-35(37)21-22-58-57)72-42(62)19-17-33-13-9-7-10-14-33)28-74-54(46-45(39)52-51(69-29-70-52)31(2)50(46)71-32(3)61)48(60)47(59(38)4)44(36)53(49(30)67-6)73-43(63)20-18-34-15-11-8-12-16-34/h7-20,23,25-26,38-39,47-48,54-55,58,64H,21-22,24,27-29H2,1-6H3/b19-17+,20-18+/t38-,39-,47+,48?,54-,55+,57-/m1/s1.

What are the key properties of [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate?

[(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 1022.14 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,11R,12S,14S,26R)-22-acetyloxy-12-hydroxy-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]-6'-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 58641629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).