(11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one

C26H29NO6 — CID 90655939

IUPAC(11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESCCC[C@]1(c2ccc(OC)c(OC)c2)O[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@H]2O1
InChIInChI=1S/C26H29NO6/c1-6-13-26(15-11-12-18(29-4)19(14-15)30-5)32-22-20-21(31-25(2,3)23(22)33-26)16-9-7-8-10-17(16)27-24(20)28/h7-12,14,22-23H,6,13H2,1-5H3,(H,27,28)/t22-,23-,26-/m0/s1
InChIKeyYUPKSPKQQBEJDN-FXSPECFOSA-N
MW451.52 g/mol
LogP4.83
Rot. Bonds5

About (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one

(11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 90655939) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name(11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
PubChem CID90655939
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESCCC[C@]1(c2ccc(OC)c(OC)c2)O[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@H]2O1
InChIInChI=1S/C26H29NO6/c1-6-13-26(15-11-12-18(29-4)19(14-15)30-5)32-22-20-21(31-25(2,3)23(22)33-26)16-9-7-8-10-17(16)27-24(20)28/h7-12,14,22-23H,6,13H2,1-5H3,(H,27,28)/t22-,23-,26-/m0/s1
InChIKeyYUPKSPKQQBEJDN-FXSPECFOSA-N
XLogP4.83
TPSA79.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one with MolForge

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Related Compounds

(11S,12S,13S,14R)-13,15,15-trimethyl-12-(3,4,5-trimethoxyphenyl)-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one
CID 162922318
13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
CID 132600532
8,9-dimethoxy-5H-phenanthridin-6-one
CID 12703535
3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one
CID 71324136
(11R,12R,13R,14S)-13,15,15-trimethyl-12-phenyl-16-oxa-8-azatetracyclo[8.6.0.02,7.011,14]hexadeca-1(10),2,4,6-tetraen-9-one
CID 90675882
butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate
CID 140995779
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
4-butyl-4-(3,4-dimethoxyphenyl)-3,3,5-trimethylcyclohexan-1-one
CID 171562768
2-(3,4-dimethoxyphenyl)-2,5,6,7,8-pentamethoxy-3H-chromen-4-one
CID 139980177
2-hexyl-3,5-dihydro-2H-furo[3,2-c]quinolin-4-one
CID 101102984
ethyl (4S)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 40963682
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 69083077

Frequently Asked Questions

What is the IUPAC name of (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one (CID 90655939) is (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one is CCC[C@]1(c2ccc(OC)c(OC)c2)O[C@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@H]2O1.
What is the InChIKey of (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is YUPKSPKQQBEJDN-FXSPECFOSA-N. The full InChI is InChI=1S/C26H29NO6/c1-6-13-26(15-11-12-18(29-4)19(14-15)30-5)32-22-20-21(31-25(2,3)23(22)33-26)16-9-7-8-10-17(16)27-24(20)28/h7-12,14,22-23H,6,13H2,1-5H3,(H,27,28)/t22-,23-,26-/m0/s1.
What are the key properties of (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one?
(11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 451.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13S,15S)-13-(3,4-dimethoxyphenyl)-16,16-dimethyl-13-propyl-12,14,17-trioxa-8-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 90655939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).