(5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate

C40H42N4O10S — CID 123426764

About (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate

(5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate (PubChem CID 123426764) has the molecular formula C40H42N4O10S and a molecular weight of 770.86 g/mol. Its IUPAC name is (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate.

Molecular Properties

• Compound Name: (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate
• PubChem CID: 123426764
• Molecular Formula: C40H42N4O10S
• Molecular Weight: 770.86 g/mol
• Exact Mass: 770.26
• IUPAC Name: (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate
• SMILES: COc1ccc2[nH]c3c(c2c1)CCNC31SC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C2C2c3c(cc(C)c(OC)c3O)CC1(O)CN2C)OCO4
• InChI: InChI=1S/C40H42N4O10S/c1-17-11-20-13-39(48)15-43(4)29(26(20)31(46)32(17)50-6)30-36-28-27(35-34(52-16-53-35)18(2)33(28)54-19(3)45)25(44(30)39)14-51-38(47)40(55-36)37-22(9-10-41-40)23-12-21(49-5)7-8-24(23)42-37/h7-8,11-12,25,29-30,36,41-42,46,48H,9-10,13-16H2,1-6H3
• InChIKey: CTJRMBVVDBTUBM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 164.28 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	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate?

The IUPAC name of (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate (CID 123426764) is (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate.

What is the SMILES notation for (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate?

The canonical SMILES for (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate is COc1ccc2[nH]c3c(c2c1)CCNC31SC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C2C2c3c(cc(C)c(OC)c3O)CC1(O)CN2C)OCO4.

What is the InChIKey of (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate?

The InChIKey is CTJRMBVVDBTUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O10S/c1-17-11-20-13-39(48)15-43(4)29(26(20)31(46)32(17)50-6)30-36-28-27(35-34(52-16-53-35)18(2)33(28)54-19(3)45)25(44(30)39)14-51-38(47)40(55-36)37-22(9-10-41-40)23-12-21(49-5)7-8-24(23)42-37/h7-8,11-12,25,29-30,36,41-42,46,48H,9-10,13-16H2,1-6H3.

What are the key properties of (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate?

(5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate has a molecular weight of 770.86 g/mol, XLogP of 4.15, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (5,11-dihydroxy-6,6'-dimethoxy-7,20,29-trimethyl-25-oxospiro[16,18,26-trioxa-23-thia-12,29-diazaheptacyclo[11.9.5.23,11.02,12.04,9.014,22.015,19]nonacosa-4(9),5,7,14,19,21-hexaene-24,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl) acetate is sourced from PubChem (CID 123426764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).