tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate

C35H47NO11 — CID 11354308

IUPACtert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C2CC[C@@H]([C@@H](C)OC(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C)c2c(OC)c3c(c(OC)c12)[C@H](C)O[C@H]1CC(=O)O[C@@H]31
InChIInChI=1S/C35H47NO11/c1-17(44-33(39)47-35(6,7)8)20-13-14-21(36(20)32(38)46-34(3,4)5)19-12-15-22(40-9)27-26(19)31(42-11)28-25(30(27)41-10)18(2)43-23-16-24(37)45-29(23)28/h12,15,17-18,20-21,23,29H,13-14,16H2,1-11H3/t17-,18+,20+,21?,23+,29-/m1/s1
InChIKeyCYLIGPNRXQVMBW-KHIQSFPXSA-N
MW657.76 g/mol
LogP7.09
Rot. Bonds6

About tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate (PubChem CID 11354308) has the molecular formula C35H47NO11 and a molecular weight of 657.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate
PubChem CID11354308
Molecular FormulaC35H47NO11
Molecular Weight657.76 g/mol
Exact Mass657.31
IUPAC Nametert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C2CC[C@@H]([C@@H](C)OC(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C)c2c(OC)c3c(c(OC)c12)[C@H](C)O[C@H]1CC(=O)O[C@@H]31
InChIInChI=1S/C35H47NO11/c1-17(44-33(39)47-35(6,7)8)20-13-14-21(36(20)32(38)46-34(3,4)5)19-12-15-22(40-9)27-26(19)31(42-11)28-25(30(27)41-10)18(2)43-23-16-24(37)45-29(23)28/h12,15,17-18,20-21,23,29H,13-14,16H2,1-11H3/t17-,18+,20+,21?,23+,29-/m1/s1
InChIKeyCYLIGPNRXQVMBW-KHIQSFPXSA-N
XLogP7.09
TPSA128.29 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(4S)-2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
CID 130470766
2-(2,6-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-methylpropyl)-1,3-oxazolidine-5-carboxylic acid
CID 123447507
(4R,5R)-4-hydroxy-5-(1,4,5-trimethoxynaphthalen-2-yl)oxolan-2-one
CID 11267116
(11R,15R)-9-acetyl-8-hydroxy-3,6-dimethoxy-12,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-13-one
CID 11013340
(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 97034788
tert-butyl 4-[2-methoxy-5-(2-methylpropanoylamino)phenyl]piperidine-1-carboxylate
CID 18446887
(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione
CID 101285694
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
CID 67264350
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
13-hydroxy-20-(1-hydroxyethyl)-9-methyl-4,8-dioxa-21-azahexacyclo[10.9.1.02,10.03,7.016,22.017,21]docosa-1(22),2(10),12,14,16-pentaene-5,11-dione
CID 135482352
(4S,5R)-2-(2,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 22865503

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate (CID 11354308) is tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate is COc1ccc(C2CC[C@@H]([C@@H](C)OC(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C)c2c(OC)c3c(c(OC)c12)[C@H](C)O[C@H]1CC(=O)O[C@@H]31.
What is the InChIKey of tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate?
The InChIKey is CYLIGPNRXQVMBW-KHIQSFPXSA-N. The full InChI is InChI=1S/C35H47NO11/c1-17(44-33(39)47-35(6,7)8)20-13-14-21(36(20)32(38)46-34(3,4)5)19-12-15-22(40-9)27-26(19)31(42-11)28-25(30(27)41-10)18(2)43-23-16-24(37)45-29(23)28/h12,15,17-18,20-21,23,29H,13-14,16H2,1-11H3/t17-,18+,20+,21?,23+,29-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 657.76 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11354308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).