[(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate

C42H46N4O7S — CID 168879433

IUPAC[(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@H]2[C@H]3c4c(cc(C)c(OC)c4O)C4C[C@@H]([C@H](C)N3[C@@H]3c5c6c(c(C)c(OC(C)=O)c5[C@]23C1)OCO6)N4C
InChIInChI=1S/C42H46N4O7S/c1-18-12-25-28-14-27(45(28)5)20(3)46-32(29(25)33(48)34(18)50-7)40-42(31-30(39(42)46)37-36(51-17-52-37)19(2)35(31)53-21(4)47)15-41(16-54-40)38-23(10-11-43-41)24-13-22(49-6)8-9-26(24)44-38/h8-9,12-13,20,27-28,32,39-40,43-44,48H,10-11,14-17H2,1-7H3/t20-,27-,28?,32+,39+,40-,41+,42-/m0/s1
InChIKeyUKBIMRBSBSYUJJ-ZQJRAOKKSA-N
MW750.92 g/mol
LogP6.20
Rot. Bonds3

About [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate

[(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate (PubChem CID 168879433) has the molecular formula C42H46N4O7S and a molecular weight of 750.92 g/mol. Its IUPAC name is [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate
PubChem CID168879433
Molecular FormulaC42H46N4O7S
Molecular Weight750.92 g/mol
Exact Mass750.31
IUPAC Name[(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate
SMILESCOc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@H]2[C@H]3c4c(cc(C)c(OC)c4O)C4C[C@@H]([C@H](C)N3[C@@H]3c5c6c(c(C)c(OC(C)=O)c5[C@]23C1)OCO6)N4C
InChIInChI=1S/C42H46N4O7S/c1-18-12-25-28-14-27(45(28)5)20(3)46-32(29(25)33(48)34(18)50-7)40-42(31-30(39(42)46)37-36(51-17-52-37)19(2)35(31)53-21(4)47)15-41(16-54-40)38-23(10-11-43-41)24-13-22(49-6)8-9-26(24)44-38/h8-9,12-13,20,27-28,32,39-40,43-44,48H,10-11,14-17H2,1-7H3/t20-,27-,28?,32+,39+,40-,41+,42-/m0/s1
InChIKeyUKBIMRBSBSYUJJ-ZQJRAOKKSA-N
XLogP6.20
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.92
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate?
The IUPAC name of [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate (CID 168879433) is [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate.
What is the SMILES notation for [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate?
The canonical SMILES for [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate is COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@H]2[C@H]3c4c(cc(C)c(OC)c4O)C4C[C@@H]([C@H](C)N3[C@@H]3c5c6c(c(C)c(OC(C)=O)c5[C@]23C1)OCO6)N4C.
What is the InChIKey of [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate?
The InChIKey is UKBIMRBSBSYUJJ-ZQJRAOKKSA-N. The full InChI is InChI=1S/C42H46N4O7S/c1-18-12-25-28-14-27(45(28)5)20(3)46-32(29(25)33(48)34(18)50-7)40-42(31-30(39(42)46)37-36(51-17-52-37)19(2)35(31)53-21(4)47)15-41(16-54-40)38-23(10-11-43-41)24-13-22(49-6)8-9-26(24)44-38/h8-9,12-13,20,27-28,32,39-40,43-44,48H,10-11,14-17H2,1-7H3/t20-,27-,28?,32+,39+,40-,41+,42-/m0/s1.
What are the key properties of [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate?
[(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate has a molecular weight of 750.92 g/mol, XLogP of 6.20, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,12S,14S,24R,26S,27S)-6-hydroxy-5,6'-dimethoxy-4,17,26,28-tetramethylspiro[19,21-dioxa-10-thia-25,28-diazaoctacyclo[25.1.1.02,7.08,25.09,14.014,24.015,23.018,22]nonacosa-2(7),3,5,15,17,22-hexaene-12,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-16-yl] acetate is sourced from PubChem (CID 168879433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).