(1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one

C35H42N2O8 — CID 23626344

IUPAC(1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](OCO[C@H]4CC[C@@]56CC(=O)N(C)Cc7ccc(OC)c(c75)O[C@H]6C4)CC[C@@]31CC(=O)N(C)C2
InChIInChI=1S/C35H42N2O8/c1-36-17-20-5-7-24(40-3)32-30(20)34(15-28(36)38)11-9-22(13-26(34)44-32)42-19-43-23-10-12-35-16-29(39)37(2)18-21-6-8-25(41-4)33(31(21)35)45-27(35)14-23/h5-8,22-23,26-27H,9-19H2,1-4H3/t22-,23-,26-,27-,34-,35-/m0/s1
InChIKeyXAMUGQALFWGLQF-RTYHWPOFSA-N
MW618.73 g/mol
LogP4.22
Rot. Bonds6

About (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one

(1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one (PubChem CID 23626344) has the molecular formula C35H42N2O8 and a molecular weight of 618.73 g/mol. Its IUPAC name is (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one.

Molecular Properties

Compound Name(1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one
PubChem CID23626344
Molecular FormulaC35H42N2O8
Molecular Weight618.73 g/mol
Exact Mass618.29
IUPAC Name(1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](OCO[C@H]4CC[C@@]56CC(=O)N(C)Cc7ccc(OC)c(c75)O[C@H]6C4)CC[C@@]31CC(=O)N(C)C2
InChIInChI=1S/C35H42N2O8/c1-36-17-20-5-7-24(40-3)32-30(20)34(15-28(36)38)11-9-22(13-26(34)44-32)42-19-43-23-10-12-35-16-29(39)37(2)18-21-6-8-25(41-4)33(31(21)35)45-27(35)14-23/h5-8,22-23,26-27H,9-19H2,1-4H3/t22-,23-,26-,27-,34-,35-/m0/s1
InChIKeyXAMUGQALFWGLQF-RTYHWPOFSA-N
XLogP4.22
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.73
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one with MolForge

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Related Compounds

(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(4S,4aS,7S,7aS,12bR)-7-hydroxy-9-methoxy-3-methyl-1,4,4a,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-2-one
CID 10543348
[(1S,12S,14S)-9-methoxy-4,17-dimethyl-11-oxa-4-azatetracyclo[8.7.1.01,12.06,18]octadeca-6(18),7,9-trien-14-yl] butanoate
CID 130438464
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
ethyl (1R,12S)-9-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-triene-4-carboxylate
CID 23252482
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] acetate
CID 70948487
(1S,12S,14S)-9-methoxy-4-methyl-4-oxido-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-ol
CID 14803831
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122691109
(1S,12S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one;trifluoroborane
CID 15981308
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449

Frequently Asked Questions

What is the IUPAC name of (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one?
The IUPAC name of (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one (CID 23626344) is (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one.
What is the SMILES notation for (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one?
The canonical SMILES for (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one is COc1ccc2c3c1O[C@H]1C[C@@H](OCO[C@H]4CC[C@@]56CC(=O)N(C)Cc7ccc(OC)c(c75)O[C@H]6C4)CC[C@@]31CC(=O)N(C)C2.
What is the InChIKey of (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one?
The InChIKey is XAMUGQALFWGLQF-RTYHWPOFSA-N. The full InChI is InChI=1S/C35H42N2O8/c1-36-17-20-5-7-24(40-3)32-30(20)34(15-28(36)38)11-9-22(13-26(34)44-32)42-19-43-23-10-12-35-16-29(39)37(2)18-21-6-8-25(41-4)33(31(21)35)45-27(35)14-23/h5-8,22-23,26-27H,9-19H2,1-4H3/t22-,23-,26-,27-,34-,35-/m0/s1.
What are the key properties of (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one?
(1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one has a molecular weight of 618.73 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,14S)-9-methoxy-14-[[(1R,12S,14S)-9-methoxy-4-methyl-3-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl]oxymethoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-3-one is sourced from PubChem (CID 23626344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).