(1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one

C38H42N2O12 — CID 159122478

IUPAC(1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one
SMILESCCO[C@@H]1C[C@]23C=CC(=O)C[C@H]2[C@H]([N+](=O)[O-])Cc2ccc(OC)c(c23)O1.CCO[C@H]1C[C@]23C=CC(=O)C[C@H]2[C@H]([N+](=O)[O-])Cc2ccc(OC)c(c23)O1
InChIInChI=1S/2C19H21NO6/c2*1-3-25-16-10-19-7-6-12(21)9-13(19)14(20(22)23)8-11-4-5-15(24-2)18(26-16)17(11)19/h2*4-7,13-14,16H,3,8-10H2,1-2H3/t13-,14+,16+,19+;13-,14+,16-,19+/m00/s1
InChIKeyKFWFAQVYQLWZNB-IHSMMGQLSA-N
MW718.76 g/mol
LogP4.85
Rot. Bonds8

About (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one

(1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one (PubChem CID 159122478) has the molecular formula C38H42N2O12 and a molecular weight of 718.76 g/mol. Its IUPAC name is (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one.

Molecular Properties

Compound Name(1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one
PubChem CID159122478
Molecular FormulaC38H42N2O12
Molecular Weight718.76 g/mol
Exact Mass718.27
IUPAC Name(1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one
SMILESCCO[C@@H]1C[C@]23C=CC(=O)C[C@H]2[C@H]([N+](=O)[O-])Cc2ccc(OC)c(c23)O1.CCO[C@H]1C[C@]23C=CC(=O)C[C@H]2[C@H]([N+](=O)[O-])Cc2ccc(OC)c(c23)O1
InChIInChI=1S/2C19H21NO6/c2*1-3-25-16-10-19-7-6-12(21)9-13(19)14(20(22)23)8-11-4-5-15(24-2)18(26-16)17(11)19/h2*4-7,13-14,16H,3,8-10H2,1-2H3/t13-,14+,16+,19+;13-,14+,16-,19+/m00/s1
InChIKeyKFWFAQVYQLWZNB-IHSMMGQLSA-N
XLogP4.85
TPSA175.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one with MolForge

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Related Compounds

3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one
CID 68769787
(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
(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945
(4R,4aR,6S,7aR,12bS)-9-methoxy-3-methylspiro[2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 10525926
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384
diethyl 2-[(1'R,4S)-8-methoxy-5'-oxospiro[2,3-dihydrochromene-4,2'-cyclohex-3-ene]-1'-yl]propanedioate
CID 132573459
(1R,9S,10R)-17-(benzenesulfonyl)-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,13-tetraen-12-one
CID 15974072
(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
(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
(4R,4aR,6R,7aR,12bS)-9-methoxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10762926
(5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
CID 134301591
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939

Frequently Asked Questions

What is the IUPAC name of (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one?
The IUPAC name of (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one (CID 159122478) is (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one.
What is the SMILES notation for (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one?
The canonical SMILES for (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one is CCO[C@@H]1C[C@]23C=CC(=O)C[C@H]2[C@H]([N+](=O)[O-])Cc2ccc(OC)c(c23)O1.CCO[C@H]1C[C@]23C=CC(=O)C[C@H]2[C@H]([N+](=O)[O-])Cc2ccc(OC)c(c23)O1.
What is the InChIKey of (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one?
The InChIKey is KFWFAQVYQLWZNB-IHSMMGQLSA-N. The full InChI is InChI=1S/2C19H21NO6/c2*1-3-25-16-10-19-7-6-12(21)9-13(19)14(20(22)23)8-11-4-5-15(24-2)18(26-16)17(11)19/h2*4-7,13-14,16H,3,8-10H2,1-2H3/t13-,14+,16+,19+;13-,14+,16-,19+/m00/s1.
What are the key properties of (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one?
(1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one has a molecular weight of 718.76 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one;(1S,3R,11R,12R)-3-ethoxy-6-methoxy-11-nitro-4-oxatetracyclo[7.7.1.01,12.05,17]heptadeca-5,7,9(17),15-tetraen-14-one is sourced from PubChem (CID 159122478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).