(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

C26H29NO5 — CID 162922318

IUPAC(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
SMILESCOc1cc([C@H]2[C@H](C)[C@@H]3[C@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc(OC)c1OC
InChIInChI=1S/C26H29NO5/c1-13-19(14-11-17(29-4)24(31-6)18(12-14)30-5)20-21-23(32-26(2,3)22(13)20)15-9-7-8-10-16(15)27-25(21)28/h7-13,19-20,22H,1-6H3,(H,27,28)/t13-,19+,20+,22+/m0/s1
InChIKeyJTYASLGJTZDIAO-OETIHYEZSA-N
MW435.52 g/mol
LogP4.86
Rot. Bonds4

About (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

(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 (PubChem CID 162922318) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162922318
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name(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
SMILESCOc1cc([C@H]2[C@H](C)[C@@H]3[C@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc(OC)c1OC
InChIInChI=1S/C26H29NO5/c1-13-19(14-11-17(29-4)24(31-6)18(12-14)30-5)20-21-23(32-26(2,3)22(13)20)15-9-7-8-10-16(15)27-25(21)28/h7-13,19-20,22H,1-6H3,(H,27,28)/t13-,19+,20+,22+/m0/s1
InChIKeyJTYASLGJTZDIAO-OETIHYEZSA-N
XLogP4.86
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 40551732
8,9-dimethoxy-5H-phenanthridin-6-one
CID 12703535
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7555617
(1S,2S,15R,17R)-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6,8,10,19(28),20,22,24-octaene-13,27-dione
CID 162883650
(5R)-2-phenyl-5-(3,4,5-trimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135774706
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
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
3-[(3,3-dimethyloxiran-2-yl)methyl]-4-methoxy-1H-quinolin-2-one
CID 71324136

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2[C@H](C)[C@@H]3[C@H]2c2c(c4ccccc4[nH]c2=O)OC3(C)C)cc(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is JTYASLGJTZDIAO-OETIHYEZSA-N. The full InChI is InChI=1S/C26H29NO5/c1-13-19(14-11-17(29-4)24(31-6)18(12-14)30-5)20-21-23(32-26(2,3)22(13)20)15-9-7-8-10-16(15)27-25(21)28/h7-13,19-20,22H,1-6H3,(H,27,28)/t13-,19+,20+,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.52 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162922318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).