[(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C24H32N2O6 — CID 44594954

IUPAC[(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOc1ccc2c3c1O[C@H]1C[C@H](OC(=O)CNC(=O)OC(C)(C)C)C=CC31CCN(C)C2
InChIInChI=1S/C24H32N2O6/c1-23(2,3)32-22(28)25-13-19(27)30-16-8-9-24-10-11-26(4)14-15-6-7-17(29-5)21(20(15)24)31-18(24)12-16/h6-9,16,18H,10-14H2,1-5H3,(H,25,28)/t16-,18+,24?/m1/s1
InChIKeyGCVXOCHKVIUBHL-AHRLYPMVSA-N
MW444.53 g/mol
LogP2.93
Rot. Bonds4

About [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 44594954) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID44594954
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name[(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOc1ccc2c3c1O[C@H]1C[C@H](OC(=O)CNC(=O)OC(C)(C)C)C=CC31CCN(C)C2
InChIInChI=1S/C24H32N2O6/c1-23(2,3)32-22(28)25-13-19(27)30-16-8-9-24-10-11-26(4)14-15-6-7-17(29-5)21(20(15)24)31-18(24)12-16/h6-9,16,18H,10-14H2,1-5H3,(H,25,28)/t16-,18+,24?/m1/s1
InChIKeyGCVXOCHKVIUBHL-AHRLYPMVSA-N
XLogP2.93
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

5-O-tert-butyl 1-O-[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate
CID 58235480
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] propanoate
CID 16667186
[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 16666594
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-amino-3-methylbutanoate
CID 70368425
(2S)-7-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 58235459
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] N-(1-phenylethyl)carbamate
CID 58027987
[(1R,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] hydrogen sulfite
CID 59825486
tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate
CID 71210932
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 71317036
N-[(2R)-1-[[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl]oxy]-3-methyl-1-oxobutan-2-yl]-methylboronamidic acid
CID 58235497
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
[(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 1-methyl-4H-pyridine-3-carboxylate
CID 58966772

Frequently Asked Questions

What is the IUPAC name of [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 44594954) is [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COc1ccc2c3c1O[C@H]1C[C@H](OC(=O)CNC(=O)OC(C)(C)C)C=CC31CCN(C)C2.
What is the InChIKey of [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is GCVXOCHKVIUBHL-AHRLYPMVSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-23(2,3)32-22(28)25-13-19(27)30-16-8-9-24-10-11-26(4)14-15-6-7-17(29-5)21(20(15)24)31-18(24)12-16/h6-9,16,18H,10-14H2,1-5H3,(H,25,28)/t16-,18+,24?/m1/s1.
What are the key properties of [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 444.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 44594954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).