22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile

C40H42N4O10S — CID 23412498

About 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile

22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile (PubChem CID 23412498) has the molecular formula C40H42N4O10S and a molecular weight of 770.86 g/mol. Its IUPAC name is 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile.

Molecular Properties

• Compound Name: 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile
• PubChem CID: 23412498
• Molecular Formula: C40H42N4O10S
• Molecular Weight: 770.86 g/mol
• Exact Mass: 770.26
• IUPAC Name: 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile
• SMILES: COc1cc2c(cc1O)CCNC21CS(=O)C2c3c(C(C)=O)c(C)c4c(c3C(COC1=O)N1C(C#N)C3Cc5cc(O)c(OC)c(O)c5C(C21)N3C)OCC4
• InChI: InChI=1S/C40H42N4O10S/c1-17-21-7-9-53-36(21)31-25-15-54-39(49)40(22-13-28(51-4)26(46)11-19(22)6-8-42-40)16-55(50)38(32(31)29(17)18(2)45)34-33-30-20(12-27(47)37(52-5)35(30)48)10-23(43(33)3)24(14-41)44(25)34/h11-13,23-25,33-34,38,42,46-48H,6-10,15-16H2,1-5H3
• InChIKey: BSSMKJNYVVWBJT-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 191.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.86
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
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 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile?

The IUPAC name of 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile (CID 23412498) is 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile.

What is the SMILES notation for 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile?

The canonical SMILES for 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile is COc1cc2c(cc1O)CCNC21CS(=O)C2c3c(C(C)=O)c(C)c4c(c3C(COC1=O)N1C(C#N)C3Cc5cc(O)c(OC)c(O)c5C(C21)N3C)OCC4.

What is the InChIKey of 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile?

The InChIKey is BSSMKJNYVVWBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O10S/c1-17-21-7-9-53-36(21)31-25-15-54-39(49)40(22-13-28(51-4)26(46)11-19(22)6-8-42-40)16-55(50)38(32(31)29(17)18(2)45)34-33-30-20(12-27(47)37(52-5)35(30)48)10-23(43(33)3)24(14-41)44(25)34/h11-13,23-25,33-34,38,42,46-48H,6-10,15-16H2,1-5H3.

What are the key properties of 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile?

22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile has a molecular weight of 770.86 g/mol, XLogP of 2.88, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 22-acetyl-5,6',7-trihydroxy-6,7'-dimethoxy-21,30-dimethyl-24,27-dioxospiro[17,28-dioxa-24λ4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4,6,8,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile is sourced from PubChem (CID 23412498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).