[(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate

C42H48N4O8S — CID 146174968

IUPAC[(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
SMILESCC[C@@H]1Cc2cc(C)c(OC)c(O)c2[C@@H](N(C)C)[C@H]2[C@H]3SC[C@]4(NCCc5c4[nH]c4ccccc54)C(=O)OC[C@H](c4c5c(c(C)c(OC(C)=O)c43)OCO5)N12
InChIInChI=1S/C42H48N4O8S/c1-8-24-16-23-15-20(2)35(50-7)34(48)29(23)32(45(5)6)33-39-31-30(38-37(52-19-53-38)21(3)36(31)54-22(4)47)28(46(24)33)17-51-41(49)42(18-55-39)40-26(13-14-43-42)25-11-9-10-12-27(25)44-40/h9-12,15,24,28,32-33,39,43-44,48H,8,13-14,16-19H2,1-7H3/t24-,28-,32-,33+,39+,42-/m1/s1
InChIKeyUILYKYUEQPBDCG-TYHSJTQBSA-N
MW768.93 g/mol
LogP5.89
Rot. Bonds4

About [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate

[(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate (PubChem CID 146174968) has the molecular formula C42H48N4O8S and a molecular weight of 768.93 g/mol. Its IUPAC name is [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
PubChem CID146174968
Molecular FormulaC42H48N4O8S
Molecular Weight768.93 g/mol
Exact Mass768.32
IUPAC Name[(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate
SMILESCC[C@@H]1Cc2cc(C)c(OC)c(O)c2[C@@H](N(C)C)[C@H]2[C@H]3SC[C@]4(NCCc5c4[nH]c4ccccc54)C(=O)OC[C@H](c4c5c(c(C)c(OC(C)=O)c43)OCO5)N12
InChIInChI=1S/C42H48N4O8S/c1-8-24-16-23-15-20(2)35(50-7)34(48)29(23)32(45(5)6)33-39-31-30(38-37(52-19-53-38)21(3)36(31)54-22(4)47)28(46(24)33)17-51-41(49)42(18-55-39)40-26(13-14-43-42)25-11-9-10-12-27(25)44-40/h9-12,15,24,28,32-33,39,43-44,48H,8,13-14,16-19H2,1-7H3/t24-,28-,32-,33+,39+,42-/m1/s1
InChIKeyUILYKYUEQPBDCG-TYHSJTQBSA-N
XLogP5.89
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.93
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?
The IUPAC name of [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate (CID 146174968) is [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?
The canonical SMILES for [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate is CC[C@@H]1Cc2cc(C)c(OC)c(O)c2[C@@H](N(C)C)[C@H]2[C@H]3SC[C@]4(NCCc5c4[nH]c4ccccc54)C(=O)OC[C@H](c4c5c(c(C)c(OC(C)=O)c43)OCO5)N12.
What is the InChIKey of [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?
The InChIKey is UILYKYUEQPBDCG-TYHSJTQBSA-N. The full InChI is InChI=1S/C42H48N4O8S/c1-8-24-16-23-15-20(2)35(50-7)34(48)29(23)32(45(5)6)33-39-31-30(38-37(52-19-53-38)21(3)36(31)54-22(4)47)28(46(24)33)17-51-41(49)42(18-55-39)40-26(13-14-43-42)25-11-9-10-12-27(25)44-40/h9-12,15,24,28,32-33,39,43-44,48H,8,13-14,16-19H2,1-7H3/t24-,28-,32-,33+,39+,42-/m1/s1.
What are the key properties of [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate?
[(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate has a molecular weight of 768.93 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,11R,13S,25R)-3-(dimethylamino)-11-ethyl-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-21-yl] acetate is sourced from PubChem (CID 146174968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).