(1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one

C21H27NO6 — CID 162981298

IUPAC(1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1OC)[C@]13CCN(C)[C@@]14C[C@H]2O[C@@]4(OC)[C@H](OC)C(=O)C3
InChIInChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3/t15-,18-,19-,20+,21+/m1/s1
InChIKeyUTTZNWQGZHNUIG-WIGAVFHRSA-N
MW389.45 g/mol
LogP1.82
Rot. Bonds4

About (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one

(1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one (PubChem CID 162981298) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one
PubChem CID162981298
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one
SMILESCOc1ccc2c(c1OC)[C@]13CCN(C)[C@@]14C[C@H]2O[C@@]4(OC)[C@H](OC)C(=O)C3
InChIInChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3/t15-,18-,19-,20+,21+/m1/s1
InChIKeyUTTZNWQGZHNUIG-WIGAVFHRSA-N
XLogP1.82
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

[(1S,8S,10S,11R,12S,13S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate
CID 171361564
(1S,11S,13S,14S,15R)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-one
CID 119055153
(1S,11S,13S,14R,15R)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-one
CID 24879468
[(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 3,4-dimethoxybenzoate
CID 11599133
(8R,11R,12S,13S)-11,13-dihydroxy-3,4,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
CID 131632942
(12R)-4-methoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,11,12-triol
CID 177418069
8-hydroxy-3,4-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5-triene-11,12-dione
CID 162932486
(3,11-dihydroxy-4,12-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl) 3-phenylprop-2-enoate
CID 73043951
1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
(1S,10R)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-13,16-dione
CID 163045311
(4S)-4-(2-chloro-3,4-dimethoxyphenyl)-1,3-oxazolidin-2-one
CID 171183810
(1S,9S,10S,13S)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 6916435

Frequently Asked Questions

What is the IUPAC name of (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one (CID 162981298) is (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one is COc1ccc2c(c1OC)[C@]13CCN(C)[C@@]14C[C@H]2O[C@@]4(OC)[C@H](OC)C(=O)C3.
What is the InChIKey of (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one?
The InChIKey is UTTZNWQGZHNUIG-WIGAVFHRSA-N. The full InChI is InChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3/t15-,18-,19-,20+,21+/m1/s1.
What are the key properties of (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one?
(1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one has a molecular weight of 389.45 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 162981298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).