[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine

C88H92N10O19S2 — CID 159773906

About [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine

[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine (PubChem CID 159773906) has the molecular formula C88H92N10O19S2 and a molecular weight of 1657.89 g/mol. Its IUPAC name is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine.

Molecular Properties

• Compound Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine
• PubChem CID: 159773906
• Molecular Formula: C88H92N10O19S2
• Molecular Weight: 1657.89 g/mol
• Exact Mass: 1656.60
• IUPAC Name: [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine
• SMILES: C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SCC(=O)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4c3[nH]c3ccc(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.COc1ccc2[nH]cc(CCN)c2c1
• InChI: InChI=1S/C44H45N5O9S.C33H33N3O9S.C11H14N2O/c1-7-12-48-28-14-23-13-20(2)37(54-6)36(51)31(23)34(48)35-41-33-32(40-39(56-19-57-40)21(3)38(33)58-22(4)50)30(49(35)29(28)16-45)17-55-43(52)44(18-59-41)42-25(10-11-46-44)26-15-24(53-5)8-9-27(26)47-42;1-6-7-35-18-9-17-8-14(2)28(41-5)27(39)22(17)25(35)26-32-24-23(31-30(43-13-44-31)15(3)29(24)45-16(4)37)20(36(26)19(18)10-34)11-42-33(40)21(38)12-46-32;1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h7-9,13,15,28-30,34-35,41,46-47,51H,1,10-12,14,17-19H2,2-6H3;6,8,18-20,25-26,32,39H,1,7,9,11-13H2,2-5H3;2-3,6-7,13H,4-5,12H2,1H3/t28-,29-,30-,34+,35?,41+,44+;18-,19-,20-,25+,26?,32+;/m00./s1
• InChIKey: NGMBQOIUULVGJB-PETDWTPPSA-N
• XLogP: 10.35
• TPSA: 366.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1657.89
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine?

The IUPAC name of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine (CID 159773906) is [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine.

What is the SMILES notation for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine?

The canonical SMILES for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine is C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SCC(=O)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1C2[C@@H]2SC[C@]3(NCCc4c3[nH]c3ccc(OC)cc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.COc1ccc2[nH]cc(CCN)c2c1.

What is the InChIKey of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine?

The InChIKey is NGMBQOIUULVGJB-PETDWTPPSA-N. The full InChI is InChI=1S/C44H45N5O9S.C33H33N3O9S.C11H14N2O/c1-7-12-48-28-14-23-13-20(2)37(54-6)36(51)31(23)34(48)35-41-33-32(40-39(56-19-57-40)21(3)38(33)58-22(4)50)30(49(35)29(28)16-45)17-55-43(52)44(18-59-41)42-25(10-11-46-44)26-15-24(53-5)8-9-27(26)47-42;1-6-7-35-18-9-17-8-14(2)28(41-5)27(39)22(17)25(35)26-32-24-23(31-30(43-13-44-31)15(3)29(24)45-16(4)37)20(36(26)19(18)10-34)11-42-33(40)21(38)12-46-32;1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h7-9,13,15,28-30,34-35,41,46-47,51H,1,10-12,14,17-19H2,2-6H3;6,8,18-20,25-26,32,39H,1,7,9,11-13H2,2-5H3;2-3,6-7,13H,4-5,12H2,1H3/t28-,29-,30-,34+,35?,41+,44+;18-,19-,20-,25+,26?,32+;/m00./s1.

What are the key properties of [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine?

[(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine has a molecular weight of 1657.89 g/mol, XLogP of 10.35, 12 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6,6'-dimethoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[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,12R,14R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-26,27-dioxo-30-prop-2-enyl-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-hexaen-22-yl] acetate;2-(5-methoxy-1H-indol-3-yl)ethanamine is sourced from PubChem (CID 159773906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).