[(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

C40H42N4O8S — CID 142211721

About [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate

[(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (PubChem CID 142211721) has the molecular formula C40H42N4O8S and a molecular weight of 738.86 g/mol. Its IUPAC name is [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• PubChem CID: 142211721
• Molecular Formula: C40H42N4O8S
• Molecular Weight: 738.86 g/mol
• Exact Mass: 738.27
• IUPAC Name: [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)CN2C1[C@@H]1SC[C@]3(NCCc4c3[nH]c3ccc(C)cc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3
• InChI: InChI=1S/C40H42N4O8S/c1-17-6-7-25-24(10-17)23-8-9-41-40(38(23)43-25)15-53-37-29-28(36-35(50-16-51-36)19(3)34(29)52-20(4)45)26(14-49-39(40)47)44-13-22-12-21-11-18(2)33(48-5)32(46)27(21)30(42-22)31(37)44/h6-7,10-11,22,26,30-31,37,41-43,46H,8-9,12-16H2,1-5H3/t22-,26-,30+,31?,37+,40+/m0/s1
• InChIKey: WWSMAZOCBNLGTC-TVJRWZRLSA-N
• XLogP: 4.83
• TPSA: 143.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.86
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The IUPAC name of [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate (CID 142211721) is [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate.

What is the SMILES notation for [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The canonical SMILES for [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is COc1c(C)cc2c(c1O)[C@H]1N[C@@H](C2)CN2C1[C@@H]1SC[C@]3(NCCc4c3[nH]c3ccc(C)cc43)C(=O)OC[C@H]2c2c3c(c(C)c(OC(C)=O)c21)OCO3.

What is the InChIKey of [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

The InChIKey is WWSMAZOCBNLGTC-TVJRWZRLSA-N. The full InChI is InChI=1S/C40H42N4O8S/c1-17-6-7-25-24(10-17)23-8-9-41-40(38(23)43-25)15-53-37-29-28(36-35(50-16-51-36)19(3)34(29)52-20(4)45)26(14-49-39(40)47)44-13-22-12-21-11-18(2)33(48-5)32(46)27(21)30(42-22)31(37)44/h6-7,10-11,22,26,30-31,37,41-43,46H,8-9,12-16H2,1-5H3/t22-,26-,30+,31?,37+,40+/m0/s1.

What are the key properties of [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate?

[(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate has a molecular weight of 738.86 g/mol, XLogP of 4.83, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,14R,26R)-5-hydroxy-6-methoxy-6',7,21-trimethyl-27-oxospiro[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'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate is sourced from PubChem (CID 142211721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).