methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

C27H36N2O11 — CID 70557613

IUPACmethyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C21H26N2O3.C6H10O8/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14)/t18-,20+,21+;1-,2-,3-,4+/m10/s1
InChIKeyOBSHSHQIAJFAPG-KQMLKTCQSA-N
MW564.59 g/mol
LogP-0.45
Rot. Bonds7

About methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (PubChem CID 70557613) has the molecular formula C27H36N2O11 and a molecular weight of 564.59 g/mol. Its IUPAC name is methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.

Molecular Properties

Compound Namemethyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
PubChem CID70557613
Molecular FormulaC27H36N2O11
Molecular Weight564.59 g/mol
Exact Mass564.23
IUPAC Namemethyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C21H26N2O3.C6H10O8/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14)/t18-,20+,21+;1-,2-,3-,4+/m10/s1
InChIKeyOBSHSHQIAJFAPG-KQMLKTCQSA-N
XLogP-0.45
TPSA210.22 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 5-0.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The IUPAC name of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (CID 70557613) is methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.
What is the SMILES notation for methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The canonical SMILES for methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The InChIKey is OBSHSHQIAJFAPG-KQMLKTCQSA-N. The full InChI is InChI=1S/C21H26N2O3.C6H10O8/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;1-4,7-10H,(H,11,12)(H,13,14)/t18-,20+,21+;1-,2-,3-,4+/m10/s1.
What are the key properties of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid has a molecular weight of 564.59 g/mol, XLogP of -0.45, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is sourced from PubChem (CID 70557613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).