[(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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

C42H47N5O9S — CID 158847097

About [(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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 158847097) has the molecular formula C42H47N5O9S and a molecular weight of 797.93 g/mol. Its IUPAC name is [(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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: 158847097
• Molecular Formula: C42H47N5O9S
• Molecular Weight: 797.93 g/mol
• Exact Mass: 797.31
• IUPAC Name: [(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5[nH]c5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
• InChI: InChI=1S/C42H47N5O9S/c1-17-7-8-25-23(9-17)24-12-22(13-43)45-42(39(24)44-25)15-57-38-30-29(37-36(54-16-55-37)19(3)35(30)56-20(4)48)27(14-53-41(42)51)47-32(38)31-28-21(11-26(40(47)50)46(31)5)10-18(2)34(52-6)33(28)49/h7-10,22,26-27,31-32,38,40,44-45,49-50H,11-16,43H2,1-6H3/t22-,26-,27-,31+,32+,38+,40-,42+/m0/s1
• InChIKey: PGHJGSINKDFRIO-VPAVODHPSA-N
• XLogP: 3.82
• TPSA: 181.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.93
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
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 [(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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 158847097) is [(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5[nH]c5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.

What is the InChIKey of [(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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 PGHJGSINKDFRIO-VPAVODHPSA-N. The full InChI is InChI=1S/C42H47N5O9S/c1-17-7-8-25-23(9-17)24-12-22(13-43)45-42(39(24)44-25)15-57-38-30-29(37-36(54-16-55-37)19(3)35(30)56-20(4)48)27(14-53-41(42)51)47-32(38)31-28-21(11-26(40(47)50)46(31)5)10-18(2)34(52-6)33(28)49/h7-10,22,26-27,31-32,38,40,44-45,49-50H,11-16,43H2,1-6H3/t22-,26-,27-,31+,32+,38+,40-,42+/m0/s1.

What are the key properties of [(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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 797.93 g/mol, XLogP of 3.82, 3 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-6',7,21,30-tetramethyl-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 158847097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).