[(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate

C41H42N4O9S — CID 167497251

About [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate

[(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate (PubChem CID 167497251) has the molecular formula C41H42N4O9S and a molecular weight of 766.87 g/mol. Its IUPAC name is [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate.

Molecular Properties

• Compound Name: [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate
• PubChem CID: 167497251
• Molecular Formula: C41H42N4O9S
• Molecular Weight: 766.87 g/mol
• Exact Mass: 766.27
• IUPAC Name: [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN[C@]31CSC2C3C4NC(Cc5cc(C)c(OC)c(O)c54)CN3C3CC2(OC1=O)c1c(OC(C)=O)c(C)c2c(c13)OCO2
• InChI: InChI=1S/C41H42N4O9S/c1-17-10-20-11-21-14-45-26-13-41(29-28(26)36-35(51-16-52-36)18(2)34(29)53-19(3)46)38(31(45)30(43-21)27(20)32(47)33(17)50-5)55-15-40(39(48)54-41)37-23(8-9-42-40)24-12-22(49-4)6-7-25(24)44-37/h6-7,10,12,21,26,30-31,38,42-44,47H,8-9,11,13-16H2,1-5H3/t21?,26?,30?,31?,38?,40-,41?/m1/s1
• InChIKey: OLSLBMPPGKHMIY-LTOYDKBVSA-N
• XLogP: 4.45
• TPSA: 152.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.87
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate?

The IUPAC name of [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate (CID 167497251) is [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate.

What is the SMILES notation for [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate?

The canonical SMILES for [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate is COc1ccc2[nH]c3c(c2c1)CCN[C@]31CSC2C3C4NC(Cc5cc(C)c(OC)c(O)c54)CN3C3CC2(OC1=O)c1c(OC(C)=O)c(C)c2c(c13)OCO2.

What is the InChIKey of [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate?

The InChIKey is OLSLBMPPGKHMIY-LTOYDKBVSA-N. The full InChI is InChI=1S/C41H42N4O9S/c1-17-10-20-11-21-14-45-26-13-41(29-28(26)36-35(51-16-52-36)18(2)34(29)53-19(3)46)38(31(45)30(43-21)27(20)32(47)33(17)50-5)55-15-40(39(48)54-41)37-23(8-9-42-40)24-12-22(49-4)6-7-25(24)44-37/h6-7,10,12,21,26,30-31,38,42-44,47H,8-9,11,13-16H2,1-5H3/t21?,26?,30?,31?,38?,40-,41?/m1/s1.

What are the key properties of [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate?

[(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate has a molecular weight of 766.87 g/mol, XLogP of 4.45, 3 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-11-hydroxy-6',12-dimethoxy-13,27-dimethyl-3-oxospiro[2,23,25-trioxa-6-thia-19,31-diazaoctacyclo[18.9.1.19,17.01,7.08,19.010,15.021,29.022,26]hentriaconta-10(15),11,13,21,26,28-hexaene-4,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-28-yl] acetate is sourced from PubChem (CID 167497251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).