bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

C142H250O31S3 — CID 161060644

IUPACbis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILESC.C.C.C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](OC(=O)CCS(C)=O)[C@@H](C)[C@@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1O.CCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(S(C)=O)CCC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1C.CCCC(=O)O[C@]1(C)CCC[C@@](C)(S(C)=O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)(C)CC[C@@H]1C(C)C.CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)(C)CC[C@@H]1C(C)C.CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)(C)CC[C@@H]1C(C)C
InChIInChI=1S/C30H52O7S.C29H48O8S.2C27H46O6.C26H46O4S.3CH4/c1-10-13-21(31)36-26-19(5)30(8,33)25-20-17-28(6,38(9)34)15-12-16-29(7,37-22(32)14-11-2)27(35-20)24(25)23(26)18(3)4;1-9-10-22(32)37-28(6)13-11-19(30)17(4)15-20-25-24(27(28)35-20)23(16(2)3)26(18(5)29(25,7)33)36-21(31)12-14-38(8)34;2*1-9-10-21(29)33-27(8)14-12-20(31-17(4)28)26(7,30)15-19-23-22(24(27)32-19)18(16(2)3)11-13-25(23,5)6;1-9-11-20(27)30-26(7)14-10-13-25(6,31(8)28)16-19-22-21(23(26)29-19)18(17(2)3)12-15-24(22,4)5;;;/h18-20,23-27,33H,10-17H2,1-9H3;16,18-20,23-27,30,33H,4,9-15H2,1-3,5-8H3;2*16,18-20,22-24,30H,9-15H2,1-8H3;17-19,21-23H,9-16H2,1-8H3;3*1H4/t19-,20-,23-,24-,25-,26-,27-,28-,29-,30-,38?;18-,19+,20-,23-,24-,25-,26-,27-,28-,29-,38?;2*18-,19-,20+,22-,23-,24-,26+,27-;18-,19-,21-,22-,23-,25-,26-,31?;;;/m11111.../s1
InChIKeyUDIQFBGWTLBPOT-WYTBMQGFSA-N
MW2549.73 g/mol
LogP26.62
Rot. Bonds31

About bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate

bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (PubChem CID 161060644) has the molecular formula C142H250O31S3 and a molecular weight of 2549.73 g/mol. Its IUPAC name is bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.

Molecular Properties

Compound Namebis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
PubChem CID161060644
Molecular FormulaC142H250O31S3
Molecular Weight2549.73 g/mol
Exact Mass2547.71
IUPAC Namebis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
SMILESC.C.C.C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](OC(=O)CCS(C)=O)[C@@H](C)[C@@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1O.CCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(S(C)=O)CCC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1C.CCCC(=O)O[C@]1(C)CCC[C@@](C)(S(C)=O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)(C)CC[C@@H]1C(C)C.CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)(C)CC[C@@H]1C(C)C.CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)(C)CC[C@@H]1C(C)C
InChIInChI=1S/C30H52O7S.C29H48O8S.2C27H46O6.C26H46O4S.3CH4/c1-10-13-21(31)36-26-19(5)30(8,33)25-20-17-28(6,38(9)34)15-12-16-29(7,37-22(32)14-11-2)27(35-20)24(25)23(26)18(3)4;1-9-10-22(32)37-28(6)13-11-19(30)17(4)15-20-25-24(27(28)35-20)23(16(2)3)26(18(5)29(25,7)33)36-21(31)12-14-38(8)34;2*1-9-10-21(29)33-27(8)14-12-20(31-17(4)28)26(7,30)15-19-23-22(24(27)32-19)18(16(2)3)11-13-25(23,5)6;1-9-11-20(27)30-26(7)14-10-13-25(6,31(8)28)16-19-22-21(23(26)29-19)18(17(2)3)12-15-24(22,4)5;;;/h18-20,23-27,33H,10-17H2,1-9H3;16,18-20,23-27,30,33H,4,9-15H2,1-3,5-8H3;2*16,18-20,22-24,30H,9-15H2,1-8H3;17-19,21-23H,9-16H2,1-8H3;3*1H4/t19-,20-,23-,24-,25-,26-,27-,28-,29-,30-,38?;18-,19+,20-,23-,24-,25-,26-,27-,28-,29-,38?;2*18-,19-,20+,22-,23-,24-,26+,27-;18-,19-,21-,22-,23-,25-,26-,31?;;;/m11111.../s1
InChIKeyUDIQFBGWTLBPOT-WYTBMQGFSA-N
XLogP26.62
TPSA435.21 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002549.73
LogP ≤ 526.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate with MolForge

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Related Compounds

[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-5-acetyloxy-9-butanoyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate
CID 51032480
[(1R,2S,3S,4R,5S,6R,7R,8R,9R,12S)-4,5-diacetyloxy-3,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 51032481
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) decanoate
CID 163107020
(6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl) pentadecanoate
CID 163112851
[(1S,2S,3S,6S,7R,8S,11R,14S)-6,14-diacetyloxy-10-hydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate
CID 15949925
[(1S,2R,3S,6S,7S,8S,9S,12R)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl] acetate
CID 162880400
(12-hydroperoxy-4-hydroxy-9-methyl-3,13-dimethylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 163114590
[(1R,2R,3R,7R,8S,9S,10S,11S,14R)-14-butanoyloxy-9,10-dihydroxy-10,14-dimethyl-6-methylidene-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] hexadecanoate
CID 71574043
(12-acetyloxy-1,9-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-3-yl) butanoate
CID 85429635
[(1S,2R,6R,7R,8R,9R,12R,13R,14S)-12,13,14-trihydroxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate
CID 163055260
[(1R,2S,3R,5S,6S,7R,8R,9R,10R,13S,14S)-10-acetyloxy-13,14-dihydroxy-3,10,14-trimethyl-7-propan-2-yl-4,16-dioxatetracyclo[7.6.1.02,8.03,5]hexadecan-6-yl] acetate
CID 11224809
(3-acetyloxy-5-hydroxy-3,9-dimethyl-13-methylidene-12-oxo-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl) butanoate
CID 74963521

Frequently Asked Questions

What is the IUPAC name of bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The IUPAC name of bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate (CID 161060644) is bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate.
What is the SMILES notation for bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The canonical SMILES for bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is C.C.C.C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)[C@H](OC(=O)CCS(C)=O)[C@@H](C)[C@@](C)(O)[C@@H]32)[C@](C)(OC(=O)CCC)CC[C@@H]1O.CCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(S(C)=O)CCC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1C.CCCC(=O)O[C@]1(C)CCC[C@@](C)(S(C)=O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)(C)CC[C@@H]1C(C)C.CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)(C)CC[C@@H]1C(C)C.CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)(C)CC[C@@H]1C(C)C.
What is the InChIKey of bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
The InChIKey is UDIQFBGWTLBPOT-WYTBMQGFSA-N. The full InChI is InChI=1S/C30H52O7S.C29H48O8S.2C27H46O6.C26H46O4S.3CH4/c1-10-13-21(31)36-26-19(5)30(8,33)25-20-17-28(6,38(9)34)15-12-16-29(7,37-22(32)14-11-2)27(35-20)24(25)23(26)18(3)4;1-9-10-22(32)37-28(6)13-11-19(30)17(4)15-20-25-24(27(28)35-20)23(16(2)3)26(18(5)29(25,7)33)36-21(31)12-14-38(8)34;2*1-9-10-21(29)33-27(8)14-12-20(31-17(4)28)26(7,30)15-19-23-22(24(27)32-19)18(16(2)3)11-13-25(23,5)6;1-9-11-20(27)30-26(7)14-10-13-25(6,31(8)28)16-19-22-21(23(26)29-19)18(17(2)3)12-15-24(22,4)5;;;/h18-20,23-27,33H,10-17H2,1-9H3;16,18-20,23-27,30,33H,4,9-15H2,1-3,5-8H3;2*16,18-20,22-24,30H,9-15H2,1-8H3;17-19,21-23H,9-16H2,1-8H3;3*1H4/t19-,20-,23-,24-,25-,26-,27-,28-,29-,30-,38?;18-,19+,20-,23-,24-,25-,26-,27-,28-,29-,38?;2*18-,19-,20+,22-,23-,24-,26+,27-;18-,19-,21-,22-,23-,25-,26-,31?;;;/m11111.../s1.
What are the key properties of bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate?
bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate has a molecular weight of 2549.73 g/mol, XLogP of 26.62, 31 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R,2R,6R,7R,8R,9R,12S,13S)-12-acetyloxy-13-hydroxy-3,3,9,13-tetramethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate);[(1R,2R,3R,4S,5R,6R,7S,8R,10R,14R)-14-butanoyloxy-6-hydroxy-5,6,10,14-tetramethyl-10-methylsulfinyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-4-yl] butanoate;[(1R,2S,3R,4R,5S,6R,7R,8R,9R,12S)-3,12-dihydroxy-3,4,9-trimethyl-13-methylidene-5-(3-methylsulfinylpropanoyloxy)-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate;methane;[(1R,2R,6R,7R,8R,9R,13R)-3,3,9,13-tetramethyl-13-methylsulfinyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] butanoate is sourced from PubChem (CID 161060644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).