[(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

C75H117BrO21 — CID 161214169

IUPAC[(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILESC=COCCCCCC.CC1=CC(=O)[C@@H](O)C2(C)C3[C@]45CO[C@@]3(O)[C@H](O)C(C)C4C(CC(=O)CC(O)(C(C)C)C(C)C)C(=O)O[C@@H]5C[C@@H]12.CCCCCCOC(CBr)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C(OC(=O)CC(O)(C(C)C)C(C)C)C4C(C)[C@@H](O)[C@]5(O)OC[C@@]43C5C12C
InChIInChI=1S/C37H57BrO11.C30H44O9.C8H16O/c1-9-10-11-12-13-45-27(17-38)49-31-24(39)14-21(6)23-15-25-35-18-46-37(44,33(35)34(23,31)8)30(41)22(7)28(35)29(32(42)47-25)48-26(40)16-36(43,19(2)3)20(4)5;1-13(2)29(36,14(3)4)11-17(31)9-18-22-16(6)23(33)30(37)26-27(7)19(15(5)8-20(32)24(27)34)10-21(39-25(18)35)28(22,26)12-38-30;1-3-5-6-7-8-9-4-2/h14,19-20,22-23,25,27-31,33,41,43-44H,9-13,15-18H2,1-8H3;8,13-14,16,18-19,21-24,26,33-34,36-37H,9-12H2,1-7H3;4H,2-3,5-8H2,1H3/t22?,23-,25+,27?,28?,29?,30+,31+,33?,34?,35-,37-;16?,18?,19-,21+,22?,23+,24+,26?,27?,28-,30-;/m00./s1
InChIKeyUWQDBOFJMWDDRP-MLUTVTRXSA-N
MW1434.64 g/mol
LogP8.97
Rot. Bonds26

About [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

[(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione (PubChem CID 161214169) has the molecular formula C75H117BrO21 and a molecular weight of 1434.64 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione.

Molecular Properties

Compound Name[(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
PubChem CID161214169
Molecular FormulaC75H117BrO21
Molecular Weight1434.64 g/mol
Exact Mass1432.73
IUPAC Name[(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILESC=COCCCCCC.CC1=CC(=O)[C@@H](O)C2(C)C3[C@]45CO[C@@]3(O)[C@H](O)C(C)C4C(CC(=O)CC(O)(C(C)C)C(C)C)C(=O)O[C@@H]5C[C@@H]12.CCCCCCOC(CBr)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C(OC(=O)CC(O)(C(C)C)C(C)C)C4C(C)[C@@H](O)[C@]5(O)OC[C@@]43C5C12C
InChIInChI=1S/C37H57BrO11.C30H44O9.C8H16O/c1-9-10-11-12-13-45-27(17-38)49-31-24(39)14-21(6)23-15-25-35-18-46-37(44,33(35)34(23,31)8)30(41)22(7)28(35)29(32(42)47-25)48-26(40)16-36(43,19(2)3)20(4)5;1-13(2)29(36,14(3)4)11-17(31)9-18-22-16(6)23(33)30(37)26-27(7)19(15(5)8-20(32)24(27)34)10-21(39-25(18)35)28(22,26)12-38-30;1-3-5-6-7-8-9-4-2/h14,19-20,22-23,25,27-31,33,41,43-44H,9-13,15-18H2,1-8H3;8,13-14,16,18-19,21-24,26,33-34,36-37H,9-12H2,1-7H3;4H,2-3,5-8H2,1H3/t22?,23-,25+,27?,28?,29?,30+,31+,33?,34?,35-,37-;16?,18?,19-,21+,22?,23+,24+,26?,27?,28-,30-;/m00./s1
InChIKeyUWQDBOFJMWDDRP-MLUTVTRXSA-N
XLogP8.97
TPSA317.87 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001434.64
LogP ≤ 58.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione with MolForge

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Related Compounds

[(1S,4R,5R,6R,11R,13S,17S,18S)-17-hex-5-enoxycarbonyloxy-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;hex-5-enyl (4-nitrophenyl) carbonate;(1S,4S,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 159185356
[(1S,5R,6R,11R,13R,17S,18S)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-17-[(2-pentadecyl-1,3-dioxolan-4-yl)methoxycarbonyloxy]-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate
CID 140669394
[(1S,5R,6R,7S,8R,11R,13S,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] acetate
CID 163319930
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
CID 162974966
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 2-(dimethylamino)acetate
CID 10412835
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-3-hydroxy-2-methylpropanoate
CID 101152204
2-oxo-2-[[(1R,5R,6R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl]oxy]acetic acid
CID 59087288
(4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) (E)-dodec-3-enoate
CID 5477924
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate
CID 10699730
[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,17-bis[[tert-butyl(dimethyl)silyl]oxy]-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate
CID 101152210
(1S,4R,7S,11R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 5315806
[(1S,4R,5R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-(2-methylbut-2-enoyloxymethyl)butanoate
CID 162980720

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
The IUPAC name of [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione (CID 161214169) is [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione.
What is the SMILES notation for [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
The canonical SMILES for [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione is C=COCCCCCC.CC1=CC(=O)[C@@H](O)C2(C)C3[C@]45CO[C@@]3(O)[C@H](O)C(C)C4C(CC(=O)CC(O)(C(C)C)C(C)C)C(=O)O[C@@H]5C[C@@H]12.CCCCCCOC(CBr)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C(OC(=O)CC(O)(C(C)C)C(C)C)C4C(C)[C@@H](O)[C@]5(O)OC[C@@]43C5C12C.
What is the InChIKey of [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
The InChIKey is UWQDBOFJMWDDRP-MLUTVTRXSA-N. The full InChI is InChI=1S/C37H57BrO11.C30H44O9.C8H16O/c1-9-10-11-12-13-45-27(17-38)49-31-24(39)14-21(6)23-15-25-35-18-46-37(44,33(35)34(23,31)8)30(41)22(7)28(35)29(32(42)47-25)48-26(40)16-36(43,19(2)3)20(4)5;1-13(2)29(36,14(3)4)11-17(31)9-18-22-16(6)23(33)30(37)26-27(7)19(15(5)8-20(32)24(27)34)10-21(39-25(18)35)28(22,26)12-38-30;1-3-5-6-7-8-9-4-2/h14,19-20,22-23,25,27-31,33,41,43-44H,9-13,15-18H2,1-8H3;8,13-14,16,18-19,21-24,26,33-34,36-37H,9-12H2,1-7H3;4H,2-3,5-8H2,1H3/t22?,23-,25+,27?,28?,29?,30+,31+,33?,34?,35-,37-;16?,18?,19-,21+,22?,23+,24+,26?,27?,28-,30-;/m00./s1.
What are the key properties of [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
[(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione has a molecular weight of 1434.64 g/mol, XLogP of 8.97, 26 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,11R,13S,17S,18S)-17-(2-bromo-1-hexoxyethoxy)-4,5-dihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-4-methyl-3-propan-2-ylpentanoate;1-ethenoxyhexane;(1S,4R,5R,6R,11R,13S,17S,18S)-4,5,17-trihydroxy-8-(4-hydroxy-5-methyl-2-oxo-4-propan-2-ylhexyl)-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione is sourced from PubChem (CID 161214169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).