[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol

C181H302N2O43 — CID 159926847

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol
SMILESC=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](C)/C(C)=C(\C)[C@H](C)O)O1.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC[C@H](C)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)OC.CC[C@H](C)C(C)(C)[C@@H](O)[C@@H](C)/C(C)=C(\C)[C@H](C)OC.CC[C@H](C)C(C)(C)[C@@H](O)[C@@H](O)/C(C)=C(\C)[C@H](C)OC.CC[C@H](O)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)O.CC[C@H](O)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)O.CC[C@H](O)C(C)(C)[C@@H](O)[C@@H](C)/C(C)=C(\C)[C@H](C)O.COc1ccc(C2OCC(CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.Cc1cccc(C)c1C1OCC(CC(C)C)N1C(=O)OC(C)(C)C.O=C=O.O=C=O
InChIInChI=1S/C29H36O10.C20H31NO4.C20H31NO3.C18H32O3.C17H34O2.C16H32O3.C16H28O3.C15H30O3.2C14H24O4.2CO2/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30;1-13(2)10-15-12-24-18(21(15)19(22)25-20(4,5)6)17-9-8-16(23-7)11-14(17)3;1-13(2)11-16-12-23-18(17-14(3)9-8-10-15(17)4)21(16)19(22)24-20(5,6)7;1-9-15-18(7,8)17(21-16(10-2)20-15)13(5)11(3)12(4)14(6)19;1-10-11(2)17(7,8)16(18)14(5)12(3)13(4)15(6)19-9;2*1-9-10(2)16(6,7)15(18)14(17)12(4)11(3)13(5)19-8;1-8-13(17)15(6,7)14(18)11(4)9(2)10(3)12(5)16;2*1-7-11(16)14(5,6)13(18)12(17)9(3)8(2)10(4)15;2*2-1-3/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3;8-9,11,13,15,18H,10,12H2,1-7H3;8-10,13,16,18H,11-12H2,1-7H3;10,13-17,19H,2,9H2,1,3-8H3;11,14-16,18H,10H2,1-9H3;10,13-15,17-18H,9H2,1-8H3;10,13H,9H2,1-8H3;11-14,16-18H,8H2,1-7H3;2*10-11,15-16H,7H2,1-6H3;;/b;;;12-11+;13-12+;2*12-11+;10-9+;2*9-8+;;/t17-,18-,19+,21+,22-,24-,27+,28-,29+;;;13-,14-,15-,16?,17-;11-,14-,15-,16-;10-,13-,14-,15-;10-,13-;11-,12-,13-,14-;2*10-,11-;;/m0..0000000../s1
InChIKeyNZCWHHLNQLIRET-QBMZOWKFSA-N
MW3194.38 g/mol
LogP30.58
Rot. Bonds54

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol (PubChem CID 159926847) has the molecular formula C181H302N2O43 and a molecular weight of 3194.38 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol
PubChem CID159926847
Molecular FormulaC181H302N2O43
Molecular Weight3194.38 g/mol
Exact Mass3192.15
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol
SMILESC=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](C)/C(C)=C(\C)[C@H](C)O)O1.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC[C@H](C)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)OC.CC[C@H](C)C(C)(C)[C@@H](O)[C@@H](C)/C(C)=C(\C)[C@H](C)OC.CC[C@H](C)C(C)(C)[C@@H](O)[C@@H](O)/C(C)=C(\C)[C@H](C)OC.CC[C@H](O)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)O.CC[C@H](O)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)O.CC[C@H](O)C(C)(C)[C@@H](O)[C@@H](C)/C(C)=C(\C)[C@H](C)O.COc1ccc(C2OCC(CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.Cc1cccc(C)c1C1OCC(CC(C)C)N1C(=O)OC(C)(C)C.O=C=O.O=C=O
InChIInChI=1S/C29H36O10.C20H31NO4.C20H31NO3.C18H32O3.C17H34O2.C16H32O3.C16H28O3.C15H30O3.2C14H24O4.2CO2/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30;1-13(2)10-15-12-24-18(21(15)19(22)25-20(4,5)6)17-9-8-16(23-7)11-14(17)3;1-13(2)11-16-12-23-18(17-14(3)9-8-10-15(17)4)21(16)19(22)24-20(5,6)7;1-9-15-18(7,8)17(21-16(10-2)20-15)13(5)11(3)12(4)14(6)19;1-10-11(2)17(7,8)16(18)14(5)12(3)13(4)15(6)19-9;2*1-9-10(2)16(6,7)15(18)14(17)12(4)11(3)13(5)19-8;1-8-13(17)15(6,7)14(18)11(4)9(2)10(3)12(5)16;2*1-7-11(16)14(5,6)13(18)12(17)9(3)8(2)10(4)15;2*2-1-3/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3;8-9,11,13,15,18H,10,12H2,1-7H3;8-10,13,16,18H,11-12H2,1-7H3;10,13-17,19H,2,9H2,1,3-8H3;11,14-16,18H,10H2,1-9H3;10,13-15,17-18H,9H2,1-8H3;10,13H,9H2,1-8H3;11-14,16-18H,8H2,1-7H3;2*10-11,15-16H,7H2,1-6H3;;/b;;;12-11+;13-12+;2*12-11+;10-9+;2*9-8+;;/t17-,18-,19+,21+,22-,24-,27+,28-,29+;;;13-,14-,15-,16?,17-;11-,14-,15-,16-;10-,13-,14-,15-;10-,13-;11-,12-,13-,14-;2*10-,11-;;/m0..0000000../s1
InChIKeyNZCWHHLNQLIRET-QBMZOWKFSA-N
XLogP30.58
TPSA685.97 Ų
H-Bond Donors15
H-Bond Acceptors43
Rotatable Bonds54
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003194.38
LogP ≤ 530.58
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1043

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol with MolForge

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Related Compounds

[(1S,2S,5R,7S,11S,12S,15S,17R,18S,19S)-2-acetyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-12,14,18,19-tetramethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl 2-(2,6-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;3-O-tert-butyl 5-O-[(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-yl] (5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol
CID 158256724
CID 161098482
CID 161098482
[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 25199956
[(1S,2S,4S,7S,9S,10R,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163059354
[(1S,3S,4S,10S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 129316875
[(2S,3S,9S,10S,12R,15R)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163285153
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tricosakis(yttrium)
CID 59245115
[(1S,2S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;ethane
CID 160969450
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118069122
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;3,3,3-trifluoro-2-methylprop-1-ene
CID 90756306
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 4-methoxybenzoate
CID 10328155
3-O-tert-butyl 5-O-[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-18-benzoyloxy-9-ethenyl-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-15-yl] (4S,5R)-2-(2,4-dimethoxyphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3,5-dicarboxylate;tert-butyl (4S,5S)-2-(2,6-dimethylphenyl)-5-formyloxy-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5S)-5-formyloxy-2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;[(1R,2S,5R,7S,11R,12S,15S,17S,18S,19S)-2,12-diacetyloxy-9-ethenyl-15-hydroxy-17-(2-hydroxypropan-2-yl)-14,19-dimethyl-4,8,10-trioxapentacyclo[9.7.1.02,5.07,19.013,17]nonadec-13-en-18-yl] benzoate
CID 164954496

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol (CID 159926847) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol is C=CC1O[C@@H](CC)C(C)(C)[C@H]([C@@H](C)/C(C)=C(\C)[C@H](C)O)O1.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC[C@H](C)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)OC.CC[C@H](C)C(C)(C)[C@@H](O)[C@@H](C)/C(C)=C(\C)[C@H](C)OC.CC[C@H](C)C(C)(C)[C@@H](O)[C@@H](O)/C(C)=C(\C)[C@H](C)OC.CC[C@H](O)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)O.CC[C@H](O)C(C)(C)C(=O)C(=O)/C(C)=C(\C)[C@H](C)O.CC[C@H](O)C(C)(C)[C@@H](O)[C@@H](C)/C(C)=C(\C)[C@H](C)O.COc1ccc(C2OCC(CC(C)C)N2C(=O)OC(C)(C)C)c(C)c1.Cc1cccc(C)c1C1OCC(CC(C)C)N1C(=O)OC(C)(C)C.O=C=O.O=C=O.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol?
The InChIKey is NZCWHHLNQLIRET-QBMZOWKFSA-N. The full InChI is InChI=1S/C29H36O10.C20H31NO4.C20H31NO3.C18H32O3.C17H34O2.C16H32O3.C16H28O3.C15H30O3.2C14H24O4.2CO2/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30;1-13(2)10-15-12-24-18(21(15)19(22)25-20(4,5)6)17-9-8-16(23-7)11-14(17)3;1-13(2)11-16-12-23-18(17-14(3)9-8-10-15(17)4)21(16)19(22)24-20(5,6)7;1-9-15-18(7,8)17(21-16(10-2)20-15)13(5)11(3)12(4)14(6)19;1-10-11(2)17(7,8)16(18)14(5)12(3)13(4)15(6)19-9;2*1-9-10(2)16(6,7)15(18)14(17)12(4)11(3)13(5)19-8;1-8-13(17)15(6,7)14(18)11(4)9(2)10(3)12(5)16;2*1-7-11(16)14(5,6)13(18)12(17)9(3)8(2)10(4)15;2*2-1-3/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3;8-9,11,13,15,18H,10,12H2,1-7H3;8-10,13,16,18H,11-12H2,1-7H3;10,13-17,19H,2,9H2,1,3-8H3;11,14-16,18H,10H2,1-9H3;10,13-15,17-18H,9H2,1-8H3;10,13H,9H2,1-8H3;11-14,16-18H,8H2,1-7H3;2*10-11,15-16H,7H2,1-6H3;;/b;;;12-11+;13-12+;2*12-11+;10-9+;2*9-8+;;/t17-,18-,19+,21+,22-,24-,27+,28-,29+;;;13-,14-,15-,16?,17-;11-,14-,15-,16-;10-,13-,14-,15-;10-,13-;11-,12-,13-,14-;2*10-,11-;;/m0..0000000../s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol has a molecular weight of 3194.38 g/mol, XLogP of 30.58, 54 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;tert-butyl 2-(2,6-dimethylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;tert-butyl 2-(4-methoxy-2-methylphenyl)-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate;bis(carbon dioxide);bis((E,2S,8S)-2,8-dihydroxy-3,4,7,7-tetramethyldec-3-ene-5,6-dione);(E,2S,5S)-5-[(4S,6S)-2-ethenyl-6-ethyl-5,5-dimethyl-1,3-dioxan-4-yl]-3,4-dimethylhex-3-en-2-ol;(E,3S,5S,6S,9S)-9-methoxy-3,4,4,6,7,8-hexamethyldec-7-en-5-ol;(E,2S,5S,6R,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-diol;(E,2S,8S)-2-methoxy-3,4,7,7,8-pentamethyldec-3-ene-5,6-dione;(E,2S,5S,6S,8S)-3,4,5,7,7-pentamethyldec-3-ene-2,6,8-triol is sourced from PubChem (CID 159926847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).