methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate

C23H28N2O4 — CID 11625398

IUPACmethyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
SMILESC/C=C1/CN2[C@H]3Cc4c(n(C)c5c(OC)cccc45)[C@@H]2C[C@@H]1[C@@]3(CO)C(=O)OC
InChIInChI=1S/C23H28N2O4/c1-5-13-11-25-17-10-16(13)23(12-26,22(27)29-4)19(25)9-15-14-7-6-8-18(28-3)21(14)24(2)20(15)17/h5-8,16-17,19,26H,9-12H2,1-4H3/b13-5-/t16-,17-,19-,23+/m0/s1
InChIKeyPMTUYBJOSCRXMK-OJKHAKENSA-N
MW396.49 g/mol
LogP2.59
Rot. Bonds3

About methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate

methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate (PubChem CID 11625398) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
PubChem CID11625398
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
SMILESC/C=C1/CN2[C@H]3Cc4c(n(C)c5c(OC)cccc45)[C@@H]2C[C@@H]1[C@@]3(CO)C(=O)OC
InChIInChI=1S/C23H28N2O4/c1-5-13-11-25-17-10-16(13)23(12-26,22(27)29-4)19(25)9-15-14-7-6-8-18(28-3)21(14)24(2)20(15)17/h5-8,16-17,19,26H,9-12H2,1-4H3/b13-5-/t16-,17-,19-,23+/m0/s1
InChIKeyPMTUYBJOSCRXMK-OJKHAKENSA-N
XLogP2.59
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate with MolForge

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Related Compounds

methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 163186043
methyl (1S,12S,13R,14S)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 163074525
methyl (15Z)-13-(acetyloxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 5374213
methyl 14-ethylidene-10-[15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-hydroxy-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[11.4.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 162994208
methyl (1S,14S,18S)-15-ethylidene-18-(hydroxymethyl)-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 162930362
methyl (1S,12R,14S,15Z)-15-ethylidene-1-hydroxy-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 171669728
methyl 9-ethylidene-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624294
methyl (15E)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6126436
methyl (1S,12R,14R,15E,18S)-15-ethylidene-12-[(1R,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-6-yl]-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CID 122179185
methyl 13-ethyl-3-[15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
CID 162908901
ethyl (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-dimethyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
CID 102357237
methyl (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51355607

Frequently Asked Questions

What is the IUPAC name of methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate?
The IUPAC name of methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate (CID 11625398) is methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate.
What is the SMILES notation for methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate?
The canonical SMILES for methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate is C/C=C1/CN2[C@H]3Cc4c(n(C)c5c(OC)cccc45)[C@@H]2C[C@@H]1[C@@]3(CO)C(=O)OC.
What is the InChIKey of methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate?
The InChIKey is PMTUYBJOSCRXMK-OJKHAKENSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-13-11-25-17-10-16(13)23(12-26,22(27)29-4)19(25)9-15-14-7-6-8-18(28-3)21(14)24(2)20(15)17/h5-8,16-17,19,26H,9-12H2,1-4H3/b13-5-/t16-,17-,19-,23+/m0/s1.
What are the key properties of methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate?
methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-5-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate is sourced from PubChem (CID 11625398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).