methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate

C52H62N4O10S — CID 89341762

IUPACmethyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate
SMILESCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(Sc5ccccc5O)cc34)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1
InChIInChI=1S/C52H62N4O10S/c1-8-47(61)26-31-27-49(45(59)63-6,42-33(17-21-55(28-31)29-47)34-23-32(15-16-37(34)53-42)67-41-14-11-10-13-39(41)58)36-24-35-38(25-40(36)62-5)54(4)52-50(35)19-22-56-20-12-18-48(9-2,43(50)56)44(65-30(3)57)51(52,66-52)46(60)64-7/h10-16,18,23-25,31,36,40,43-44,53,58,61H,8-9,17,19-22,26-29H2,1-7H3/t31-,36?,40?,43+,44-,47+,48-,49+,50-,51+,52+/m1/s1
InChIKeyPYTYILHRONDGNJ-ZNIONLTDSA-N
MW935.15 g/mol
LogP5.86
Rot. Bonds9

About methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate

methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate (PubChem CID 89341762) has the molecular formula C52H62N4O10S and a molecular weight of 935.15 g/mol. Its IUPAC name is methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate
PubChem CID89341762
Molecular FormulaC52H62N4O10S
Molecular Weight935.15 g/mol
Exact Mass934.42
IUPAC Namemethyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate
SMILESCC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(Sc5ccccc5O)cc34)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1
InChIInChI=1S/C52H62N4O10S/c1-8-47(61)26-31-27-49(45(59)63-6,42-33(17-21-55(28-31)29-47)34-23-32(15-16-37(34)53-42)67-41-14-11-10-13-39(41)58)36-24-35-38(25-40(36)62-5)54(4)52-50(35)19-22-56-20-12-18-48(9-2,43(50)56)44(65-30(3)57)51(52,66-52)46(60)64-7/h10-16,18,23-25,31,36,40,43-44,53,58,61H,8-9,17,19-22,26-29H2,1-7H3/t31-,36?,40?,43+,44-,47+,48-,49+,50-,51+,52+/m1/s1
InChIKeyPYTYILHRONDGNJ-ZNIONLTDSA-N
XLogP5.86
TPSA166.63 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.15
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?
The IUPAC name of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate (CID 89341762) is methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate.
What is the SMILES notation for methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?
The canonical SMILES for methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(Sc5ccccc5O)cc34)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1.
What is the InChIKey of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?
The InChIKey is PYTYILHRONDGNJ-ZNIONLTDSA-N. The full InChI is InChI=1S/C52H62N4O10S/c1-8-47(61)26-31-27-49(45(59)63-6,42-33(17-21-55(28-31)29-47)34-23-32(15-16-37(34)53-42)67-41-14-11-10-13-39(41)58)36-24-35-38(25-40(36)62-5)54(4)52-50(35)19-22-56-20-12-18-48(9-2,43(50)56)44(65-30(3)57)51(52,66-52)46(60)64-7/h10-16,18,23-25,31,36,40,43-44,53,58,61H,8-9,17,19-22,26-29H2,1-7H3/t31-,36?,40?,43+,44-,47+,48-,49+,50-,51+,52+/m1/s1.
What are the key properties of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?
methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate has a molecular weight of 935.15 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-7-(2-hydroxyphenyl)sulfanyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-5-methoxy-8-methyl-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate is sourced from PubChem (CID 89341762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).