methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate

C41H40N2O9 — CID 177399415

IUPACmethyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate
SMILESC=C1C(O)C(c2cc(OCc3ccccc3)c(C)c3c2OCO3)N2C(=O)C3Cc4cc(C)c(OC)c(OCc5ccccc5)c4C([C@H]12)N3C(=O)OC
InChIInChI=1S/C41H40N2O9/c1-22-16-27-17-29-40(45)43-32(34(42(29)41(46)48-5)31(27)39(36(22)47-4)50-20-26-14-10-7-11-15-26)24(3)35(44)33(43)28-18-30(23(2)37-38(28)52-21-51-37)49-19-25-12-8-6-9-13-25/h6-16,18,29,32-35,44H,3,17,19-21H2,1-2,4-5H3/t29?,32-,33?,34?,35?/m0/s1
InChIKeyIAWFHXZTMDNXOB-ZWWVTVFFSA-N
MW704.78 g/mol
LogP6.12
Rot. Bonds8

About methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate

methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate (PubChem CID 177399415) has the molecular formula C41H40N2O9 and a molecular weight of 704.78 g/mol. Its IUPAC name is methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate.

Molecular Properties

Compound Namemethyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate
PubChem CID177399415
Molecular FormulaC41H40N2O9
Molecular Weight704.78 g/mol
Exact Mass704.27
IUPAC Namemethyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate
SMILESC=C1C(O)C(c2cc(OCc3ccccc3)c(C)c3c2OCO3)N2C(=O)C3Cc4cc(C)c(OC)c(OCc5ccccc5)c4C([C@H]12)N3C(=O)OC
InChIInChI=1S/C41H40N2O9/c1-22-16-27-17-29-40(45)43-32(34(42(29)41(46)48-5)31(27)39(36(22)47-4)50-20-26-14-10-7-11-15-26)24(3)35(44)33(43)28-18-30(23(2)37-38(28)52-21-51-37)49-19-25-12-8-6-9-13-25/h6-16,18,29,32-35,44H,3,17,19-21H2,1-2,4-5H3/t29?,32-,33?,34?,35?/m0/s1
InChIKeyIAWFHXZTMDNXOB-ZWWVTVFFSA-N
XLogP6.12
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate with MolForge

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Related Compounds

2,2,2-trichloroethyl (1R,2R,3S,13R,16S)-3-hydroxy-21-methoxy-5-(methoxymethoxy)-6,20-dimethyl-15-oxo-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaene-24-carboxylate
CID 11513479
tert-butyl (1S,9S)-11-[(1R)-2-acetyloxy-1-(7-methyl-6-methylsulfonyloxy-1,3-benzodioxol-4-yl)ethyl]-4-methoxy-5-methyl-12-methylidene-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 173477970
2,2,2-trichloroethyl (1S,9R,12S)-11-[(1R)-2-acetyloxy-1-(6-acetyloxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]-12-(hydroxymethyl)-4,12-dimethoxy-5-methyl-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 101187372
(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
CID 11679056
propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 122407996
(1S,2S,3R,13R,15R,16S)-3,5-dihydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaene-15-carbonitrile
CID 173484355
methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 11727822
[(13R,15R)-15-cyano-5-hydroxy-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate
CID 89248733
20-methoxy-6,19-dimethyl-5-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,23-diazahexacyclo[14.6.2.02,14.04,12.07,11.017,22]tetracosa-4,6,11,17(22),18,20-hexaen-21-ol
CID 155217553
[(1R,3R)-7-methoxy-6-methyl-2-(4-methylphenyl)sulfonyl-8-phenylmethoxy-1-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 10817165
[(13R,15R)-15-cyano-21-methoxy-22-(methoxymethoxy)-6,20,24-trimethyl-5-prop-2-enoxy-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methyl 3-phenylpropanoate
CID 89248691
(1R,3R,11S,12R,14R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-22-phenylmethoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-12-carbonitrile;(1R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-22-phenylmethoxyspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-27-one
CID 159287384

Frequently Asked Questions

What is the IUPAC name of methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate?
The IUPAC name of methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate (CID 177399415) is methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate.
What is the SMILES notation for methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate?
The canonical SMILES for methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate is C=C1C(O)C(c2cc(OCc3ccccc3)c(C)c3c2OCO3)N2C(=O)C3Cc4cc(C)c(OC)c(OCc5ccccc5)c4C([C@H]12)N3C(=O)OC.
What is the InChIKey of methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate?
The InChIKey is IAWFHXZTMDNXOB-ZWWVTVFFSA-N. The full InChI is InChI=1S/C41H40N2O9/c1-22-16-27-17-29-40(45)43-32(34(42(29)41(46)48-5)31(27)39(36(22)47-4)50-20-26-14-10-7-11-15-26)24(3)35(44)33(43)28-18-30(23(2)37-38(28)52-21-51-37)49-19-25-12-8-6-9-13-25/h6-16,18,29,32-35,44H,3,17,19-21H2,1-2,4-5H3/t29?,32-,33?,34?,35?/m0/s1.
What are the key properties of methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate?
methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate has a molecular weight of 704.78 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15S)-13-hydroxy-4-methoxy-5-methyl-14-methylidene-12-(7-methyl-6-phenylmethoxy-1,3-benzodioxol-4-yl)-10-oxo-3-phenylmethoxy-11,16-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2(7),3,5-triene-16-carboxylate is sourced from PubChem (CID 177399415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).