methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

C21H26N2O4 — CID 101436138

IUPACmethyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
SMILESCC[C@]12C[C@H](O)CN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C21H26N2O4/c1-3-20-10-13(24)11-22-9-8-15-14-6-4-5-7-16(14)23(17(15)18(20)22)21(26,12-20)19(25)27-2/h4-7,13,18,24,26H,3,8-12H2,1-2H3/t13-,18+,20-,21-/m0/s1
InChIKeyZDYLDNUNSYRXBU-PMVWVRLTSA-N
MW370.45 g/mol
LogP1.92
Rot. Bonds2

About methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (PubChem CID 101436138) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.

Molecular Properties

Compound Namemethyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
PubChem CID101436138
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
SMILESCC[C@]12C[C@H](O)CN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIInChI=1S/C21H26N2O4/c1-3-20-10-13(24)11-22-9-8-15-14-6-4-5-7-16(14)23(17(15)18(20)22)21(26,12-20)19(25)27-2/h4-7,13,18,24,26H,3,8-12H2,1-2H3/t13-,18+,20-,21-/m0/s1
InChIKeyZDYLDNUNSYRXBU-PMVWVRLTSA-N
XLogP1.92
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate with MolForge

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Related Compounds

methyl (13S,15S,17R,19R)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 101436140
methyl (15R,17R)-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
CID 16757745
methyl (15R,17R,19R)-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
CID 6546955
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;propane-1,2,3-triol
CID 68622500
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
2-(4-chlorophenoxy)acetic 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
CID 70622087
methyl (9S,11S,19R)-11-ethyl-9,19-dihydroxy-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate
CID 153284532
(13S,15S,19S)-15-ethyl-13-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one
CID 10063993
N-benzyl-N-(2-chloroethyl)-1-phenoxypropan-2-amine;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
CID 174806082
methyl (9S,11S,19R)-15-[(E)-3-anilino-3-oxoprop-1-enyl]-11-ethyl-9-hydroxy-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraene-9-carboxylate
CID 163544487
methyl (15S,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
CID 10472322
methyl (1R,15S,16R,18R,20R)-20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate
CID 97046636

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The IUPAC name of methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate (CID 101436138) is methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate.
What is the SMILES notation for methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The canonical SMILES for methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is CC[C@]12C[C@H](O)CN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.
What is the InChIKey of methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
The InChIKey is ZDYLDNUNSYRXBU-PMVWVRLTSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-20-10-13(24)11-22-9-8-15-14-6-4-5-7-16(14)23(17(15)18(20)22)21(26,12-20)19(25)27-2/h4-7,13,18,24,26H,3,8-12H2,1-2H3/t13-,18+,20-,21-/m0/s1.
What are the key properties of methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate?
methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S,15S,17S,19S)-15-ethyl-13,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate is sourced from PubChem (CID 101436138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).