(4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)

C129H154BrF2NO41 — CID 159702815

IUPAC(4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)
SMILESCC(=O)CCOCc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O.C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OC(F)F)cc(O)c2C(=O)O[C@H]1C.C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCN3CCCC3=O)cc(O)c2C(=O)O[C@H]1C.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O
InChIInChI=1S/C25H31NO8.C24H30O8.C20H23BrO6.C20H22F2O7.2C20H24O6/c1-15-8-9-20(28)24(31)19(27)6-3-5-17-13-18(33-12-11-26-10-4-7-22(26)30)14-21(29)23(17)25(32)34-16(15)2;1-14-7-8-20(27)23(29)19(26)6-4-5-18-11-17(13-31-10-9-15(2)25)12-21(28)22(18)24(30)32-16(14)3;1-10-7-8-15(23)19(25)14(22)6-4-5-13-17(20(26)27-12(10)3)16(24)9-11(2)18(13)21;1-10-6-7-15(24)18(26)14(23)5-3-4-12-8-13(29-20(21)22)9-16(25)17(12)19(27)28-11(10)2;2*1-11-9-14-5-4-6-15(21)19(24)16(22)8-7-12(2)13(3)26-20(25)18(14)17(23)10-11/h3,5,8-9,13-16,19,24,27,29,31H,4,6-7,10-12H2,1-2H3;4-5,7-8,11-12,14,16,19,23,26,28-29H,6,9-10,13H2,1-3H3;4-5,7-10,12,14,19,22,24-25H,6H2,1-3H3;3-4,6-11,14,18,20,23,25-26H,5H2,1-2H3;2*4-5,7-10,12-13,15,19,21,23-24H,6H2,1-3H3/b5-3+,9-8-;2*5-4+,8-7-;4-3+,7-6-;2*5-4+,8-7-/t15-,16+,19+,24+;14-,16-,19-,23-;10-,12-,14-,19-;10-,11+,14+,18+;2*12-,13+,15+,19+/m100111/s1
InChIKeyMXVNGTRIXJDCEY-SOAMCTOMSA-N
MW2492.52 g/mol
LogP13.81
Rot. Bonds11

About (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)

(4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) (PubChem CID 159702815) has the molecular formula C129H154BrF2NO41 and a molecular weight of 2492.52 g/mol. Its IUPAC name is (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione).

Molecular Properties

Compound Name(4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)
PubChem CID159702815
Molecular FormulaC129H154BrF2NO41
Molecular Weight2492.52 g/mol
Exact Mass2489.91
IUPAC Name(4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)
SMILESCC(=O)CCOCc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O.C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OC(F)F)cc(O)c2C(=O)O[C@H]1C.C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCN3CCCC3=O)cc(O)c2C(=O)O[C@H]1C.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O
InChIInChI=1S/C25H31NO8.C24H30O8.C20H23BrO6.C20H22F2O7.2C20H24O6/c1-15-8-9-20(28)24(31)19(27)6-3-5-17-13-18(33-12-11-26-10-4-7-22(26)30)14-21(29)23(17)25(32)34-16(15)2;1-14-7-8-20(27)23(29)19(26)6-4-5-18-11-17(13-31-10-9-15(2)25)12-21(28)22(18)24(30)32-16(14)3;1-10-7-8-15(23)19(25)14(22)6-4-5-13-17(20(26)27-12(10)3)16(24)9-11(2)18(13)21;1-10-6-7-15(24)18(26)14(23)5-3-4-12-8-13(29-20(21)22)9-16(25)17(12)19(27)28-11(10)2;2*1-11-9-14-5-4-6-15(21)19(24)16(22)8-7-12(2)13(3)26-20(25)18(14)17(23)10-11/h3,5,8-9,13-16,19,24,27,29,31H,4,6-7,10-12H2,1-2H3;4-5,7-8,11-12,14,16,19,23,26,28-29H,6,9-10,13H2,1-3H3;4-5,7-10,12,14,19,22,24-25H,6H2,1-3H3;3-4,6-11,14,18,20,23,25-26H,5H2,1-2H3;2*4-5,7-10,12-13,15,19,21,23-24H,6H2,1-3H3/b5-3+,9-8-;2*5-4+,8-7-;4-3+,7-6-;2*5-4+,8-7-/t15-,16+,19+,24+;14-,16-,19-,23-;10-,12-,14-,19-;10-,11+,14+,18+;2*12-,13+,15+,19+/m100111/s1
InChIKeyMXVNGTRIXJDCEY-SOAMCTOMSA-N
XLogP13.81
TPSA689.43 Ų
H-Bond Donors18
H-Bond Acceptors41
Rotatable Bonds11
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002492.52
LogP ≤ 513.81
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) with MolForge

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Related Compounds

(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750273
(4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate
CID 159881050
(6Z,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636332
(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888689
N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide
CID 143015459
(2E,5S,11Z,13R,14S)-18,20-dihydroxy-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfanylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(2E,5S,11Z,13R,14S)-7,7,10,13,14,18-hexamethyl-20-(3-methylsulfonylpropoxy)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-methylsulfonylpropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 161094255
(6Z,12Z)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 166815257
methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate
CID 173478198
(5R,6Z,12E)-18-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3-oxa-16,18-diazatricyclo[12.7.0.015,19]henicosa-1(21),6,12,14,16,19-hexaene-2,8-dione
CID 142805986
(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 59467074
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-15,16-dimethoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 59466782
[3-[[(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaen-15-yl]oxy]propylamino] acetate
CID 59467020

Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)?
The IUPAC name of (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) (CID 159702815) is (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione).
What is the SMILES notation for (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)?
The canonical SMILES for (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) is CC(=O)CCOCc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O.C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OC(F)F)cc(O)c2C(=O)O[C@H]1C.C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(OCCN3CCCC3=O)cc(O)c2C(=O)O[C@H]1C.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.Cc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H](C)[C@H](C)OC2=O.
What is the InChIKey of (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)?
The InChIKey is MXVNGTRIXJDCEY-SOAMCTOMSA-N. The full InChI is InChI=1S/C25H31NO8.C24H30O8.C20H23BrO6.C20H22F2O7.2C20H24O6/c1-15-8-9-20(28)24(31)19(27)6-3-5-17-13-18(33-12-11-26-10-4-7-22(26)30)14-21(29)23(17)25(32)34-16(15)2;1-14-7-8-20(27)23(29)19(26)6-4-5-18-11-17(13-31-10-9-15(2)25)12-21(28)22(18)24(30)32-16(14)3;1-10-7-8-15(23)19(25)14(22)6-4-5-13-17(20(26)27-12(10)3)16(24)9-11(2)18(13)21;1-10-6-7-15(24)18(26)14(23)5-3-4-12-8-13(29-20(21)22)9-16(25)17(12)19(27)28-11(10)2;2*1-11-9-14-5-4-6-15(21)19(24)16(22)8-7-12(2)13(3)26-20(25)18(14)17(23)10-11/h3,5,8-9,13-16,19,24,27,29,31H,4,6-7,10-12H2,1-2H3;4-5,7-8,11-12,14,16,19,23,26,28-29H,6,9-10,13H2,1-3H3;4-5,7-10,12,14,19,22,24-25H,6H2,1-3H3;3-4,6-11,14,18,20,23,25-26H,5H2,1-2H3;2*4-5,7-10,12-13,15,19,21,23-24H,6H2,1-3H3/b5-3+,9-8-;2*5-4+,8-7-;4-3+,7-6-;2*5-4+,8-7-/t15-,16+,19+,24+;14-,16-,19-,23-;10-,12-,14-,19-;10-,11+,14+,18+;2*12-,13+,15+,19+/m100111/s1.
What are the key properties of (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)?
(4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) has a molecular weight of 2492.52 g/mol, XLogP of 13.81, 11 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,9S,10S,12E)-15-bromo-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-(3-oxobutoxymethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione) is sourced from PubChem (CID 159702815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).