methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate

C25H32N2O6 — CID 101323709

IUPACmethyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate
SMILESC/C=C1\CN(C(C)=O)[C@H]2C[C@@H]1[C@@](CO)(C(=O)OC)[C@]1(CCOC(C)=O)c3ccccc3N[C@H]21
InChIInChI=1S/C25H32N2O6/c1-5-17-13-27(15(2)29)21-12-19(17)25(14-28,23(31)32-4)24(10-11-33-16(3)30)18-8-6-7-9-20(18)26-22(21)24/h5-9,19,21-22,26,28H,10-14H2,1-4H3/b17-5+/t19-,21-,22+,24+,25-/m0/s1
InChIKeyFOJWUDWGYUOIAP-CHYSVXJLSA-N
MW456.54 g/mol
LogP2.02
Rot. Bonds5

About methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate

methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate (PubChem CID 101323709) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate
PubChem CID101323709
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Namemethyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate
SMILESC/C=C1\CN(C(C)=O)[C@H]2C[C@@H]1[C@@](CO)(C(=O)OC)[C@]1(CCOC(C)=O)c3ccccc3N[C@H]21
InChIInChI=1S/C25H32N2O6/c1-5-17-13-27(15(2)29)21-12-19(17)25(14-28,23(31)32-4)24(10-11-33-16(3)30)18-8-6-7-9-20(18)26-22(21)24/h5-9,19,21-22,26,28H,10-14H2,1-4H3/b17-5+/t19-,21-,22+,24+,25-/m0/s1
InChIKeyFOJWUDWGYUOIAP-CHYSVXJLSA-N
XLogP2.02
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate with MolForge

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Related Compounds

methyl 13-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6-triene-18-carboxylate
CID 162980957
methyl (1R,9S,11S,14E,15S,17S,19S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 162848155
methyl (1R,9S,11S,14E,15R,17S,19S)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 125115529
methyl (1R,9S,10S,12S,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
CID 162963080
methyl (1S,10S,12S,13E,18S)-18-(acetyloxymethyl)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
CID 101451561
methyl (1S,9R,14R,15R)-15-(acetyloxymethyl)-13-ethylidene-18-oxa-8,11-diazapentacyclo[7.6.3.110,14.01,9.02,7]nonadeca-2,4,6-triene-15-carboxylate
CID 162946995
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-(hydroxymethyl)-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
CID 163186991
methyl (1S,9S,10S,12S,13E,18R)-13-ethylidene-9-hydroxy-18-(hydroxymethyl)-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,15-tetraene-18-carboxylate
CID 177403543
methyl (1R,10S,13E,14R,16S)-13-ethylidene-11-hydroxy-16-(hydroxymethyl)-8,11-diazapentacyclo[10.3.1.110,14.01,9.02,7]heptadeca-2,4,6-triene-15-carboxylate
CID 25079215
methyl (1R,10S,12R,13E,14R,15R,16R)-13-ethylidene-11-hydroxy-16-(hydroxymethyl)-8,11-diazapentacyclo[10.3.1.110,14.01,9.02,7]heptadeca-2,4,6-triene-15-carboxylate
CID 177410515
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 9-ethylidene-2-(hydroxymethyl)-1'-methyl-2'-oxospiro[7-azatricyclo[4.3.1.03,7]decane-5,3'-indole]-2-carboxylate
CID 624294

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate?
The IUPAC name of methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate (CID 101323709) is methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate.
What is the SMILES notation for methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate?
The canonical SMILES for methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate is C/C=C1\CN(C(C)=O)[C@H]2C[C@@H]1[C@@](CO)(C(=O)OC)[C@]1(CCOC(C)=O)c3ccccc3N[C@H]21.
What is the InChIKey of methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate?
The InChIKey is FOJWUDWGYUOIAP-CHYSVXJLSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-5-17-13-27(15(2)29)21-12-19(17)25(14-28,23(31)32-4)24(10-11-33-16(3)30)18-8-6-7-9-20(18)26-22(21)24/h5-9,19,21-22,26,28H,10-14H2,1-4H3/b17-5+/t19-,21-,22+,24+,25-/m0/s1.
What are the key properties of methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate?
methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,10S,11R,12S,13Z)-15-acetyl-10-(2-acetyloxyethyl)-13-ethylidene-11-(hydroxymethyl)-3,15-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-4,6,8-triene-11-carboxylate is sourced from PubChem (CID 101323709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).