methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C43H52N4O6 — CID 22210247

IUPACmethyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@H]2CN3CCc4c([nH]c5c(-c6c(OC)ccc7c8c([nH]c67)[C@]6(C(=O)OC)C[C@H]7C[C@H](CC)[C@@H]6N(CC8)C7)c(O)ccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C43H52N4O6/c1-6-24-16-22-18-42(40(49)52-4)36-28(12-14-46(20-22)38(24)42)26-8-10-30(48)32(34(26)44-36)33-31(51-3)11-9-27-29-13-15-47-21-23-17-25(7-2)39(47)43(19-23,41(50)53-5)37(29)45-35(27)33/h8-11,22-25,38-39,44-45,48H,6-7,12-21H2,1-5H3/t22-,23-,24+,25+,38+,39+,42-,43-/m1/s1
InChIKeyIODACEQTCDJDBL-AXJYSROLSA-N
MW720.91 g/mol
LogP6.20
Rot. Bonds6

About methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 22210247) has the molecular formula C43H52N4O6 and a molecular weight of 720.91 g/mol. Its IUPAC name is methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID22210247
Molecular FormulaC43H52N4O6
Molecular Weight720.91 g/mol
Exact Mass720.39
IUPAC Namemethyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
SMILESCC[C@H]1C[C@H]2CN3CCc4c([nH]c5c(-c6c(OC)ccc7c8c([nH]c67)[C@]6(C(=O)OC)C[C@H]7C[C@H](CC)[C@@H]6N(CC8)C7)c(O)ccc45)[C@](C(=O)OC)(C2)[C@H]13
InChIInChI=1S/C43H52N4O6/c1-6-24-16-22-18-42(40(49)52-4)36-28(12-14-46(20-22)38(24)42)26-8-10-30(48)32(34(26)44-36)33-31(51-3)11-9-27-29-13-15-47-21-23-17-25(7-2)39(47)43(19-23,41(50)53-5)37(29)45-35(27)33/h8-11,22-25,38-39,44-45,48H,6-7,12-21H2,1-5H3/t22-,23-,24+,25+,38+,39+,42-,43-/m1/s1
InChIKeyIODACEQTCDJDBL-AXJYSROLSA-N
XLogP6.20
TPSA120.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The IUPAC name of methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 22210247) is methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.
What is the SMILES notation for methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The canonical SMILES for methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CC[C@H]1C[C@H]2CN3CCc4c([nH]c5c(-c6c(OC)ccc7c8c([nH]c67)[C@]6(C(=O)OC)C[C@H]7C[C@H](CC)[C@@H]6N(CC8)C7)c(O)ccc45)[C@](C(=O)OC)(C2)[C@H]13.
What is the InChIKey of methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
The InChIKey is IODACEQTCDJDBL-AXJYSROLSA-N. The full InChI is InChI=1S/C43H52N4O6/c1-6-24-16-22-18-42(40(49)52-4)36-28(12-14-46(20-22)38(24)42)26-8-10-30(48)32(34(26)44-36)33-31(51-3)11-9-27-29-13-15-47-21-23-17-25(7-2)39(47)43(19-23,41(50)53-5)37(29)45-35(27)33/h8-11,22-25,38-39,44-45,48H,6-7,12-21H2,1-5H3/t22-,23-,24+,25+,38+,39+,42-,43-/m1/s1.
What are the key properties of methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?
methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 720.91 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 22210247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).