17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate

C40H46N2O10 — CID 159399860

IUPAC17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate
SMILESCC1(C)/C(=C\C=O)N(CCC2OCCO2)c2ccccc21.CC1(C)C2=C3C=C(C(=O)O)C(=O)OC3CCN2c2ccccc21.COC(=O)CC(C)=O
InChIInChI=1S/C18H17NO4.C17H21NO3.C5H8O3/c1-18(2)12-5-3-4-6-13(12)19-8-7-14-10(15(18)19)9-11(16(20)21)17(22)23-14;1-17(2)13-5-3-4-6-14(13)18(15(17)8-10-19)9-7-16-20-11-12-21-16;1-4(6)3-5(7)8-2/h3-6,9,14H,7-8H2,1-2H3,(H,20,21);3-6,8,10,16H,7,9,11-12H2,1-2H3;3H2,1-2H3/b;15-8+;
InChIKeyLNEXSSKTCOIXFS-RUVXTWMESA-N
MW714.81 g/mol
LogP5.15
Rot. Bonds7

About 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate

17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate (PubChem CID 159399860) has the molecular formula C40H46N2O10 and a molecular weight of 714.81 g/mol. Its IUPAC name is 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate.

Molecular Properties

Compound Name17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate
PubChem CID159399860
Molecular FormulaC40H46N2O10
Molecular Weight714.81 g/mol
Exact Mass714.32
IUPAC Name17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate
SMILESCC1(C)/C(=C\C=O)N(CCC2OCCO2)c2ccccc21.CC1(C)C2=C3C=C(C(=O)O)C(=O)OC3CCN2c2ccccc21.COC(=O)CC(C)=O
InChIInChI=1S/C18H17NO4.C17H21NO3.C5H8O3/c1-18(2)12-5-3-4-6-13(12)19-8-7-14-10(15(18)19)9-11(16(20)21)17(22)23-14;1-17(2)13-5-3-4-6-14(13)18(15(17)8-10-19)9-7-16-20-11-12-21-16;1-4(6)3-5(7)8-2/h3-6,9,14H,7-8H2,1-2H3,(H,20,21);3-6,8,10,16H,7,9,11-12H2,1-2H3;3H2,1-2H3/b;15-8+;
InChIKeyLNEXSSKTCOIXFS-RUVXTWMESA-N
XLogP5.15
TPSA148.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.81
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate with MolForge

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Related Compounds

dimethyl propanedioate;(2E)-2-[3-[2-(1,3-dioxolan-2-yl)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]acetaldehyde;methyl 12,12-dimethyl-17-oxo-18-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),3,5,7,9,13,15-heptaene-16-carboxylate
CID 157138243
Sodium;1-(3,3-diethoxypropyl)-2,3,3,5-tetramethylindol-1-ium;3,3,6-trimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4(9),5,7,15,18,20-heptaene-18-carboxylic acid
CID 158912003
2-[(3,3-Dimethyl-17-oxo-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-16-yl)oxy]acetic acid;16-hydroxy-3,3-dimethyl-14-oxa-10-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,18,20-heptaen-17-one
CID 159793186
dimethyl propanedioate;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
CID 161099616
Sodium;17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate;methyl 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylate
CID 161818456

Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate?
The IUPAC name of 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate (CID 159399860) is 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate.
What is the SMILES notation for 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate?
The canonical SMILES for 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate is CC1(C)/C(=C\C=O)N(CCC2OCCO2)c2ccccc21.CC1(C)C2=C3C=C(C(=O)O)C(=O)OC3CCN2c2ccccc21.COC(=O)CC(C)=O.
What is the InChIKey of 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate?
The InChIKey is LNEXSSKTCOIXFS-RUVXTWMESA-N. The full InChI is InChI=1S/C18H17NO4.C17H21NO3.C5H8O3/c1-18(2)12-5-3-4-6-13(12)19-8-7-14-10(15(18)19)9-11(16(20)21)17(22)23-14;1-17(2)13-5-3-4-6-14(13)18(15(17)8-10-19)9-7-16-20-11-12-21-16;1-4(6)3-5(7)8-2/h3-6,9,14H,7-8H2,1-2H3,(H,20,21);3-6,8,10,16H,7,9,11-12H2,1-2H3;3H2,1-2H3/b;15-8+;.
What are the key properties of 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate?
17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate has a molecular weight of 714.81 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-5-oxo-6-oxa-10-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,11,13,15-pentaene-4-carboxylic acid;(2E)-2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-3,3-dimethylindol-2-ylidene]acetaldehyde;methyl 3-oxobutanoate is sourced from PubChem (CID 159399860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).