(4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C148H176Cl2N4O35 — CID 172988591

IUPAC(4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC=CCON=C1CCCC/C=C/CC(C)OC(=O)c2c(O)cc(O)cc2C1.CC1C/C=C/CCCCC(=NOCc2ccccc2)Cc2cc(O)cc(O)c2C(=O)O1.COC(=O)CO/N=C1\C=C\CC/C=C/CC(C)OC(=O)c2c(O)cc(O)c(Cl)c2C1.CON=C1CCCC/C=C/CC(C)OC(=O)c2c(O)cc(O)cc2C1.C[C@H]1C/C=C/CC/C=C/C(O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.C[C@H]1C/C=C/CC/C=C/C(O)Cc2cc(O)cc(O)c2C(=O)O1.Cc1cc(C)c2c(c1)CC(=O)/C=C/CC/C=C/C[C@@H](Cc1ccccc1)OC2=O
InChIInChI=1S/C26H28O3.C25H29NO5.C21H24ClNO7.C21H27NO5.C19H25NO5.C18H21ClO5.C18H22O5/c1-19-15-20(2)25-22(16-19)18-23(27)13-9-4-3-5-10-14-24(29-26(25)28)17-21-11-7-6-8-12-21;1-18-10-6-3-2-4-9-13-21(26-30-17-19-11-7-5-8-12-19)14-20-15-22(27)16-23(28)24(20)25(29)31-18;1-13-8-6-4-3-5-7-9-14(23-29-12-18(26)28-2)10-15-19(21(27)30-13)16(24)11-17(25)20(15)22;1-3-11-26-22-17-10-8-6-4-5-7-9-15(2)27-21(25)20-16(12-17)13-18(23)14-19(20)24;1-13-8-6-4-3-5-7-9-15(20-24-2)10-14-11-16(21)12-17(22)18(14)19(23)25-13;1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19;1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h5-13,15-16,24H,3-4,14,17-18H2,1-2H3;3,5-8,11-12,15-16,18,27-28H,2,4,9-10,13-14,17H2,1H3;4,6-7,9,11,13,24-25H,3,5,8,10,12H2,1-2H3;3,5,7,13-15,23-24H,1,4,6,8-12H2,2H3;4,6,11-13,21-22H,3,5,7-10H2,1-2H3;3,5-6,8,10-12,20-22H,2,4,7,9H2,1H3;3,5-6,8,10-12,14,19-21H,2,4,7,9H2,1H3/b10-5+,13-9+;6-3+,26-21?;6-4+,9-7+,23-14+;7-5+,22-17?;6-4+,20-15?;2*5-3+,8-6+/t24-;;;;;11-,12?;12-,14?/m0....00/s1
InChIKeyYBNYBFUHHUWQDS-SJQVYPKUSA-N
MW2641.93 g/mol
LogP28.75
Rot. Bonds12

About (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 172988591) has the molecular formula C148H176Cl2N4O35 and a molecular weight of 2641.93 g/mol. Its IUPAC name is (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID172988591
Molecular FormulaC148H176Cl2N4O35
Molecular Weight2641.93 g/mol
Exact Mass2639.15
IUPAC Name(4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESC=CCON=C1CCCC/C=C/CC(C)OC(=O)c2c(O)cc(O)cc2C1.CC1C/C=C/CCCCC(=NOCc2ccccc2)Cc2cc(O)cc(O)c2C(=O)O1.COC(=O)CO/N=C1\C=C\CC/C=C/CC(C)OC(=O)c2c(O)cc(O)c(Cl)c2C1.CON=C1CCCC/C=C/CC(C)OC(=O)c2c(O)cc(O)cc2C1.C[C@H]1C/C=C/CC/C=C/C(O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.C[C@H]1C/C=C/CC/C=C/C(O)Cc2cc(O)cc(O)c2C(=O)O1.Cc1cc(C)c2c(c1)CC(=O)/C=C/CC/C=C/C[C@@H](Cc1ccccc1)OC2=O
InChIInChI=1S/C26H28O3.C25H29NO5.C21H24ClNO7.C21H27NO5.C19H25NO5.C18H21ClO5.C18H22O5/c1-19-15-20(2)25-22(16-19)18-23(27)13-9-4-3-5-10-14-24(29-26(25)28)17-21-11-7-6-8-12-21;1-18-10-6-3-2-4-9-13-21(26-30-17-19-11-7-5-8-12-19)14-20-15-22(27)16-23(28)24(20)25(29)31-18;1-13-8-6-4-3-5-7-9-14(23-29-12-18(26)28-2)10-15-19(21(27)30-13)16(24)11-17(25)20(15)22;1-3-11-26-22-17-10-8-6-4-5-7-9-15(2)27-21(25)20-16(12-17)13-18(23)14-19(20)24;1-13-8-6-4-3-5-7-9-15(20-24-2)10-14-11-16(21)12-17(22)18(14)19(23)25-13;1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19;1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h5-13,15-16,24H,3-4,14,17-18H2,1-2H3;3,5-8,11-12,15-16,18,27-28H,2,4,9-10,13-14,17H2,1H3;4,6-7,9,11,13,24-25H,3,5,8,10,12H2,1-2H3;3,5,7,13-15,23-24H,1,4,6,8-12H2,2H3;4,6,11-13,21-22H,3,5,7-10H2,1-2H3;3,5-6,8,10-12,20-22H,2,4,7,9H2,1H3;3,5-6,8,10-12,14,19-21H,2,4,7,9H2,1H3/b10-5+,13-9+;6-3+,26-21?;6-4+,9-7+,23-14+;7-5+,22-17?;6-4+,20-15?;2*5-3+,8-6+/t24-;;;;;11-,12?;12-,14?/m0....00/s1
InChIKeyYBNYBFUHHUWQDS-SJQVYPKUSA-N
XLogP28.75
TPSA597.05 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds12
Heavy Atoms189
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002641.93
LogP ≤ 528.75
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 172988591) is (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is C=CCON=C1CCCC/C=C/CC(C)OC(=O)c2c(O)cc(O)cc2C1.CC1C/C=C/CCCCC(=NOCc2ccccc2)Cc2cc(O)cc(O)c2C(=O)O1.COC(=O)CO/N=C1\C=C\CC/C=C/CC(C)OC(=O)c2c(O)cc(O)c(Cl)c2C1.CON=C1CCCC/C=C/CC(C)OC(=O)c2c(O)cc(O)cc2C1.C[C@H]1C/C=C/CC/C=C/C(O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.C[C@H]1C/C=C/CC/C=C/C(O)Cc2cc(O)cc(O)c2C(=O)O1.Cc1cc(C)c2c(c1)CC(=O)/C=C/CC/C=C/C[C@@H](Cc1ccccc1)OC2=O.
What is the InChIKey of (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is YBNYBFUHHUWQDS-SJQVYPKUSA-N. The full InChI is InChI=1S/C26H28O3.C25H29NO5.C21H24ClNO7.C21H27NO5.C19H25NO5.C18H21ClO5.C18H22O5/c1-19-15-20(2)25-22(16-19)18-23(27)13-9-4-3-5-10-14-24(29-26(25)28)17-21-11-7-6-8-12-21;1-18-10-6-3-2-4-9-13-21(26-30-17-19-11-7-5-8-12-19)14-20-15-22(27)16-23(28)24(20)25(29)31-18;1-13-8-6-4-3-5-7-9-14(23-29-12-18(26)28-2)10-15-19(21(27)30-13)16(24)11-17(25)20(15)22;1-3-11-26-22-17-10-8-6-4-5-7-9-15(2)27-21(25)20-16(12-17)13-18(23)14-19(20)24;1-13-8-6-4-3-5-7-9-15(20-24-2)10-14-11-16(21)12-17(22)18(14)19(23)25-13;1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19;1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h5-13,15-16,24H,3-4,14,17-18H2,1-2H3;3,5-8,11-12,15-16,18,27-28H,2,4,9-10,13-14,17H2,1H3;4,6-7,9,11,13,24-25H,3,5,8,10,12H2,1-2H3;3,5,7,13-15,23-24H,1,4,6,8-12H2,2H3;4,6,11-13,21-22H,3,5,7-10H2,1-2H3;3,5-6,8,10-12,20-22H,2,4,7,9H2,1H3;3,5-6,8,10-12,14,19-21H,2,4,7,9H2,1H3/b10-5+,13-9+;6-3+,26-21?;6-4+,9-7+,23-14+;7-5+,22-17?;6-4+,20-15?;2*5-3+,8-6+/t24-;;;;;11-,12?;12-,14?/m0....00/s1.
What are the key properties of (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 2641.93 g/mol, XLogP of 28.75, 12 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E,10E)-4-benzyl-16,18-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione;(4S,6E,10E)-15-chloro-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one;(6E)-16,18-dihydroxy-12-methoxyimino-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;(6E)-16,18-dihydroxy-4-methyl-12-prop-2-enoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraen-2-one;methyl 2-[(Z)-[(6E,10E)-15-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetate;(4S,6E,10E)-12,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 172988591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).