(1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

C22H31NO4 — CID 68541114

IUPAC(1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCO[C@@]12CCC(=O)C(C)[C@@]13CCN(C)[C@@H]2Cc1ccc(OC)c(OC)c13
InChIInChI=1S/C22H31NO4/c1-6-27-22-10-9-16(24)14(2)21(22)11-12-23(3)18(22)13-15-7-8-17(25-4)20(26-5)19(15)21/h7-8,14,18H,6,9-13H2,1-5H3/t14?,18-,21-,22-/m1/s1
InChIKeyLCBGIGDSRFMRBB-JRNADJLJSA-N
MW373.49 g/mol
LogP2.98
Rot. Bonds4

About (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one

(1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (PubChem CID 68541114) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
PubChem CID68541114
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name(1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
SMILESCCO[C@@]12CCC(=O)C(C)[C@@]13CCN(C)[C@@H]2Cc1ccc(OC)c(OC)c13
InChIInChI=1S/C22H31NO4/c1-6-27-22-10-9-16(24)14(2)21(22)11-12-23(3)18(22)13-15-7-8-17(25-4)20(26-5)19(15)21/h7-8,14,18H,6,9-13H2,1-5H3/t14?,18-,21-,22-/m1/s1
InChIKeyLCBGIGDSRFMRBB-JRNADJLJSA-N
XLogP2.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

(1S,10S,14S)-4-(hydroxymethyl)-3-methoxy-14,17-dimethyl-10-(oxiran-2-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 89290763
(1R,2S,9S,10R)-4,7,15,16-tetramethoxy-20-methyl-20-azahexacyclo[8.7.3.32,9.01,9.03,8.012,17]tricosa-3,5,7,12(17),13,15,21-heptaen-23-one
CID 98474867
(1R,10S)-3,4-dimethoxy-17-methyl-10-(naphthalen-2-ylmethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10073499
(1R,5R,13R,17S)-17-hydroxy-10-methoxy-4-methyl-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 135144128
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc
CID 161383615
(1S,9S,10S)-3,10-dimethoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 15966930
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4R,4aS,12bS)-4a-butoxy-9-hydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68539314
(1R,9S,10S)-4-ethoxy-10-hydroxy-3-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 3064582

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one (CID 68541114) is (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is CCO[C@@]12CCC(=O)C(C)[C@@]13CCN(C)[C@@H]2Cc1ccc(OC)c(OC)c13.
What is the InChIKey of (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
The InChIKey is LCBGIGDSRFMRBB-JRNADJLJSA-N. The full InChI is InChI=1S/C22H31NO4/c1-6-27-22-10-9-16(24)14(2)21(22)11-12-23(3)18(22)13-15-7-8-17(25-4)20(26-5)19(15)21/h7-8,14,18H,6,9-13H2,1-5H3/t14?,18-,21-,22-/m1/s1.
What are the key properties of (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one?
(1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one has a molecular weight of 373.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S)-10-ethoxy-3,4-dimethoxy-14,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 68541114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).