[(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

C23H33NO4 — CID 130438464

IUPAC[(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
SMILESCCCC(=O)O[C@H]1CCC(C)[C@@]23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1
InChIInChI=1S/C23H33NO4/c1-5-6-20(25)27-17-9-7-15(2)23-11-12-24(3)14-16-8-10-18(26-4)22(21(16)23)28-19(23)13-17/h8,10,15,17,19H,5-7,9,11-14H2,1-4H3/t15?,17-,19-,23+/m0/s1
InChIKeyHUAIPTDWWYVTKS-HSBCNMQSSA-N
MW387.52 g/mol
LogP4.06
Rot. Bonds4

About [(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

[(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 (PubChem CID 130438464) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID130438464
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name[(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
SMILESCCCC(=O)O[C@H]1CCC(C)[C@@]23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1
InChIInChI=1S/C23H33NO4/c1-5-6-20(25)27-17-9-7-15(2)23-11-12-24(3)14-16-8-10-18(26-4)22(21(16)23)28-19(23)13-17/h8,10,15,17,19H,5-7,9,11-14H2,1-4H3/t15?,17-,19-,23+/m0/s1
InChIKeyHUAIPTDWWYVTKS-HSBCNMQSSA-N
XLogP4.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 4-chlorobenzoate
CID 130439235
[(1S,14S)-9-methoxy-4,16-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9-trien-14-yl] 1,3-oxazole-5-carboxylate
CID 130439280
[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate
CID 70961960
[(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
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
[(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] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 70948475
ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate
CID 146028052
(12R,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-amine
CID 173120379
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCC(=O)O[C@H]1CCC(C)[C@@]23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1.
What is the InChIKey of [(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?
The InChIKey is HUAIPTDWWYVTKS-HSBCNMQSSA-N. The full InChI is InChI=1S/C23H33NO4/c1-5-6-20(25)27-17-9-7-15(2)23-11-12-24(3)14-16-8-10-18(26-4)22(21(16)23)28-19(23)13-17/h8,10,15,17,19H,5-7,9,11-14H2,1-4H3/t15?,17-,19-,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 387.52 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 130438464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).