actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione

C38H40AcN2O11S — CID 59973271

About actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione

actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione (PubChem CID 59973271) has the molecular formula C38H40AcN2O11S and a molecular weight of 959.81 g/mol. Its IUPAC name is actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione.

Molecular Properties

• Compound Name: actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione
• PubChem CID: 59973271
• Molecular Formula: C38H40AcN2O11S
• Molecular Weight: 959.81 g/mol
• Exact Mass: 959.26
• IUPAC Name: actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione
• SMILES: COc1cc2c(cc1O)CCN[C@]21CSC2c3c(O)c(C)c4c(c3C(COC1=O)C1(O)C(=O)C3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4.[Ac]
• InChI: InChI=1S/C38H40N2O11S.Ac/c1-15-8-18-9-21-35(44)38(46)20-12-49-36(45)37(19-11-23(47-4)22(41)10-17(19)6-7-39-37)13-52-34(26-25(20)33-32(50-14-51-33)16(2)29(26)42)27(38)28(40(21)3)24(18)30(43)31(15)48-5;/h8,10-11,20-21,27-28,34,39,41-43,46H,6-7,9,12-14H2,1-5H3;/t20?,21?,27?,28?,34?,37-,38?;/m1./s1
• InChIKey: SKHYUFXWSBRDPA-MMZBXGDQSA-N
• XLogP: 3.16
• TPSA: 176.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.81
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione?

The IUPAC name of actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione (CID 59973271) is actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione.

What is the SMILES notation for actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione?

The canonical SMILES for actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione is COc1cc2c(cc1O)CCN[C@]21CSC2c3c(O)c(C)c4c(c3C(COC1=O)C1(O)C(=O)C3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4.[Ac].

What is the InChIKey of actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione?

The InChIKey is SKHYUFXWSBRDPA-MMZBXGDQSA-N. The full InChI is InChI=1S/C38H40N2O11S.Ac/c1-15-8-18-9-21-35(44)38(46)20-12-49-36(45)37(19-11-23(47-4)22(41)10-17(19)6-7-39-37)13-52-34(26-25(20)33-32(50-14-51-33)16(2)29(26)42)27(38)28(40(21)3)24(18)30(43)31(15)48-5;/h8,10-11,20-21,27-28,34,39,41-43,46H,6-7,9,12-14H2,1-5H3;/t20?,21?,27?,28?,34?,37-,38?;/m1./s1.

What are the key properties of actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione?

actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione has a molecular weight of 959.81 g/mol, XLogP of 3.16, 2 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(26R)-5,6',13,22-tetrahydroxy-6,7'-dimethoxy-7,21,30-trimethylspiro[17,19,28-trioxa-24-thia-30-azaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12,27-dione is sourced from PubChem (CID 59973271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).