(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

C18H23NO5 — CID 177418069

IUPAC(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
SMILESCOc1ccc2c(c1O)C13CC[C@@H](O)C4(O)OC2CC14N(C)CC3
InChIInChI=1S/C18H23NO5/c1-19-8-7-16-6-5-13(20)18(22)17(16,19)9-12(24-18)10-3-4-11(23-2)15(21)14(10)16/h3-4,12-13,20-22H,5-9H2,1-2H3/t12?,13-,16?,17?,18?/m1/s1
InChIKeyNMGRHDVDQIALMW-VKYMYMNISA-N
MW333.38 g/mol
LogP1.03
Rot. Bonds1

About (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

(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 (PubChem CID 177418069) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177418069
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(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
SMILESCOc1ccc2c(c1O)C13CC[C@@H](O)C4(O)OC2CC14N(C)CC3
InChIInChI=1S/C18H23NO5/c1-19-8-7-16-6-5-13(20)18(22)17(16,19)9-12(24-18)10-3-4-11(23-2)15(21)14(10)16/h3-4,12-13,20-22H,5-9H2,1-2H3/t12?,13-,16?,17?,18?/m1/s1
InChIKeyNMGRHDVDQIALMW-VKYMYMNISA-N
XLogP1.03
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
[(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
(1S,10S,13S)-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol
CID 163003612
3,8-dihydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-11-one
CID 73026119
(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
4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
CID 162383818
(1S,9S,10S,13R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,13-diol
CID 98474905
(1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
CID 58999545
(1'R,9'R)-4'-methoxy-4,17'-dimethylspiro[1,3-dioxolane-2,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-3',10'-diol
CID 146363416
3-chloro-2-(1-hydroxycyclopropyl)-6-methoxyphenol
CID 117305910
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1O)C13CC[C@@H](O)C4(O)OC2CC14N(C)CC3.
What is the InChIKey of (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?
The InChIKey is NMGRHDVDQIALMW-VKYMYMNISA-N. The full InChI is InChI=1S/C18H23NO5/c1-19-8-7-16-6-5-13(20)18(22)17(16,19)9-12(24-18)10-3-4-11(23-2)15(21)14(10)16/h3-4,12-13,20-22H,5-9H2,1-2H3/t12?,13-,16?,17?,18?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.38 g/mol, XLogP of 1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177418069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).