(1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one

C89H93N7O19S2 — CID 159287384

About (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one

(1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one (PubChem CID 159287384) has the molecular formula C89H93N7O19S2 and a molecular weight of 1628.89 g/mol. Its IUPAC name is (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one.

Molecular Properties

• Compound Name: (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one
• PubChem CID: 159287384
• Molecular Formula: C89H93N7O19S2
• Molecular Weight: 1628.89 g/mol
• Exact Mass: 1627.60
• IUPAC Name: (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one
• SMILES: COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OCc4ccccc4)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OCc4ccccc4)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
• InChI: InChI=1S/C45H46N4O9S.C44H47N3O10S/c1-22-13-26-14-28-29(17-46)49-30-19-56-44(52)45(27-16-32(53-4)31(50)15-25(27)11-12-47-45)20-59-43(37(49)36(48(28)3)33(26)38(51)39(22)54-5)35-34(30)42-41(57-21-58-42)23(2)40(35)55-18-24-9-7-6-8-10-24;1-21-13-25-14-27-42(50)47-28-18-55-43(51)44(26-16-30(52-4)29(48)15-24(26)11-12-45-44)19-58-41(35(47)34(46(27)3)31(25)36(49)37(21)53-5)33-32(28)40-39(56-20-57-40)22(2)38(33)54-17-23-9-7-6-8-10-23/h6-10,13,15-16,28-30,36-37,43,47,50-51H,11-12,14,18-21H2,1-5H3;6-10,13,15-16,27-28,34-35,41-42,45,48-50H,11-12,14,17-20H2,1-5H3/t28-,29-,30-,36+,37?,43+,45+;27-,28-,34+,35?,41+,42-,44+/m00/s1
• InChIKey: KZRINMQBAVWFGQ-MSGNWWRVSA-N
• XLogP: 10.71
• TPSA: 306.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1628.89
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one?

The IUPAC name of (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one (CID 159287384) is (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one.

What is the SMILES notation for (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one?

The canonical SMILES for (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one is COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OCc4ccccc4)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OCc4ccccc4)c(C)c4c(c3[C@H](COC1=O)N1C2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4.

What is the InChIKey of (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one?

The InChIKey is KZRINMQBAVWFGQ-MSGNWWRVSA-N. The full InChI is InChI=1S/C45H46N4O9S.C44H47N3O10S/c1-22-13-26-14-28-29(17-46)49-30-19-56-44(52)45(27-16-32(53-4)31(50)15-25(27)11-12-47-45)20-59-43(37(49)36(48(28)3)33(26)38(51)39(22)54-5)35-34(30)42-41(57-21-58-42)23(2)40(35)55-18-24-9-7-6-8-10-24;1-21-13-25-14-27-42(50)47-28-18-55-43(51)44(26-16-30(52-4)29(48)15-24(26)11-12-45-44)19-58-41(35(47)34(46(27)3)31(25)36(49)37(21)53-5)33-32(28)40-39(56-20-57-40)22(2)38(33)54-17-23-9-7-6-8-10-23/h6-10,13,15-16,28-30,36-37,43,47,50-51H,11-12,14,18-21H2,1-5H3;6-10,13,15-16,27-28,34-35,41-42,45,48-50H,11-12,14,17-20H2,1-5H3/t28-,29-,30-,36+,37?,43+,45+;27-,28-,34+,35?,41+,42-,44+/m00/s1.

What are the key properties of (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one?

(1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one has a molecular weight of 1628.89 g/mol, XLogP of 10.71, 10 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[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]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[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]-27-one is sourced from PubChem (CID 159287384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).