(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one

C41H46N4O8S — CID 157301773

IUPAC(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@@H](CO)Cc6c5[nH]c5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C41H46N4O8S/c1-17-7-8-25-23(9-17)24-12-22(13-46)43-41(38(24)42-25)15-54-37-28-19(3)20(4)35-36(53-16-52-35)30(28)27(14-51-40(41)49)45-32(37)31-29-21(11-26(39(45)48)44(31)5)10-18(2)34(50-6)33(29)47/h7-10,22,26-27,31-32,37,39,42-43,46-48H,11-16H2,1-6H3/t22-,26+,27+,31-,32-,37-,39+,41-/m1/s1
InChIKeyIAONFJXHOKECRA-IYKPLPBPSA-N
MW754.91 g/mol
LogP4.23
Rot. Bonds2

About (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one

(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one (PubChem CID 157301773) has the molecular formula C41H46N4O8S and a molecular weight of 754.91 g/mol. Its IUPAC name is (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one.

Molecular Properties

Compound Name(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one
PubChem CID157301773
Molecular FormulaC41H46N4O8S
Molecular Weight754.91 g/mol
Exact Mass754.30
IUPAC Name(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one
SMILESCOc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@@H](CO)Cc6c5[nH]c5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C
InChIInChI=1S/C41H46N4O8S/c1-17-7-8-25-23(9-17)24-12-22(13-46)43-41(38(24)42-25)15-54-37-28-19(3)20(4)35-36(53-16-52-35)30(28)27(14-51-40(41)49)45-32(37)31-29-21(11-26(39(45)48)44(31)5)10-18(2)34(50-6)33(29)47/h7-10,22,26-27,31-32,37,39,42-43,46-48H,11-16H2,1-6H3/t22-,26+,27+,31-,32-,37-,39+,41-/m1/s1
InChIKeyIAONFJXHOKECRA-IYKPLPBPSA-N
XLogP4.23
TPSA148.98 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one?
The IUPAC name of (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one (CID 157301773) is (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one.
What is the SMILES notation for (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one?
The canonical SMILES for (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one is COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@@H](CO)Cc6c5[nH]c5ccc(C)cc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.
What is the InChIKey of (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one?
The InChIKey is IAONFJXHOKECRA-IYKPLPBPSA-N. The full InChI is InChI=1S/C41H46N4O8S/c1-17-7-8-25-23(9-17)24-12-22(13-46)43-41(38(24)42-25)15-54-37-28-19(3)20(4)35-36(53-16-52-35)30(28)27(14-51-40(41)49)45-32(37)31-29-21(11-26(39(45)48)44(31)5)10-18(2)34(50-6)33(29)47/h7-10,22,26-27,31-32,37,39,42-43,46-48H,11-16H2,1-6H3/t22-,26+,27+,31-,32-,37-,39+,41-/m1/s1.
What are the key properties of (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one?
(1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one has a molecular weight of 754.91 g/mol, XLogP of 4.23, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,3'R,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-6',7,21,22,30-pentamethylspiro[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(23),16(20),21-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-27-one is sourced from PubChem (CID 157301773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).