2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

C127H118ClN11O20 — CID 157252508

IUPAC2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
SMILESCC.CC1OC[C@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)O1.CC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.C[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.Cc1ccccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1
InChIInChI=1S/C28H23N3O4.2C27H23N3O3.C22H23NO5.C21H20ClNO5.C2H6/c1-14-33-13-28(34-14)11-20-30-18-9-5-3-7-15(18)22-23-17(12-29-26(23)32)21-16-8-4-6-10-19(16)31(25(21)24(22)30)27(28,2)35-20;1-26(13-31)11-19-29-17-9-5-3-7-14(17)21-22-16(12-28-25(22)32)20-15-8-4-6-10-18(15)30(24(20)23(21)29)27(26,2)33-19;1-3-27(32)12-19-29-17-10-6-4-8-14(17)21-22-16(13-28-25(22)31)20-15-9-5-7-11-18(15)30(24(20)23(21)29)26(27,2)33-19;1-12-5-3-4-6-13(12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-7-8-23(2)11-18(14)27;1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;1-2/h3-10,14,20H,11-13H2,1-2H3,(H,29,32);3-10,19,31H,11-13H2,1-2H3,(H,28,32);4-11,19,32H,3,12-13H2,1-2H3,(H,28,31);3-6,9-10,14,18,24-25,27H,7-8,11H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-2H3/t14?,20-,27+,28+;19-,26-,27+;19-,26+,27-;14-,18+;12-,17+;/m11100./s1
InChIKeyAWMQKYWKSYIXAG-ZBLHFINHSA-N
MW2153.85 g/mol
LogP21.81
Rot. Bonds6

About 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one (PubChem CID 157252508) has the molecular formula C127H118ClN11O20 and a molecular weight of 2153.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
PubChem CID157252508
Molecular FormulaC127H118ClN11O20
Molecular Weight2153.85 g/mol
Exact Mass2151.82
IUPAC Name2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
SMILESCC.CC1OC[C@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)O1.CC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.C[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.Cc1ccccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1
InChIInChI=1S/C28H23N3O4.2C27H23N3O3.C22H23NO5.C21H20ClNO5.C2H6/c1-14-33-13-28(34-14)11-20-30-18-9-5-3-7-15(18)22-23-17(12-29-26(23)32)21-16-8-4-6-10-19(16)31(25(21)24(22)30)27(28,2)35-20;1-26(13-31)11-19-29-17-9-5-3-7-14(17)21-22-16(12-28-25(22)32)20-15-8-4-6-10-18(15)30(24(20)23(21)29)27(26,2)33-19;1-3-27(32)12-19-29-17-10-6-4-8-14(17)21-22-16(13-28-25(22)31)20-15-9-5-7-11-18(15)30(24(20)23(21)29)26(27,2)33-19;1-12-5-3-4-6-13(12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-7-8-23(2)11-18(14)27;1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;1-2/h3-10,14,20H,11-13H2,1-2H3,(H,29,32);3-10,19,31H,11-13H2,1-2H3,(H,28,32);4-11,19,32H,3,12-13H2,1-2H3,(H,28,31);3-6,9-10,14,18,24-25,27H,7-8,11H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-2H3/t14?,20-,27+,28+;19-,26-,27+;19-,26+,27-;14-,18+;12-,17+;/m11100./s1
InChIKeyAWMQKYWKSYIXAG-ZBLHFINHSA-N
XLogP21.81
TPSA391.77 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds6
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002153.85
LogP ≤ 521.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one with MolForge

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Related Compounds

(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;methane
CID 159294189
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
16-(hydroxymethyl)-16-methoxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 10115032
(15S,16S,18R)-16-(diethoxyphosphorylmethoxymethyl)-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 59772954
2-(2-chlorophenyl)-6-deuterio-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
CID 157358382
[2-(2-chlorophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] propanoate
CID 134535683
[2-(2-chlorophenyl)-7-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-5-yl] dihydrogen phosphite;ethane
CID 145191669
[2-(2-chlorophenyl)-5-hydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-4-oxochromen-7-yl] diethyl phosphate
CID 122700831
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;(5Z)-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 53341035
5,5-dideuterio-16-deuteriooxy-16-(deuteriooxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 25133422
[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate
CID 142354990

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one (CID 157252508) is 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The canonical SMILES for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one is CC.CC1OC[C@]2(C[C@H]3O[C@]2(C)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)O1.CC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.C[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.Cc1ccccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1.
What is the InChIKey of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The InChIKey is AWMQKYWKSYIXAG-ZBLHFINHSA-N. The full InChI is InChI=1S/C28H23N3O4.2C27H23N3O3.C22H23NO5.C21H20ClNO5.C2H6/c1-14-33-13-28(34-14)11-20-30-18-9-5-3-7-15(18)22-23-17(12-29-26(23)32)21-16-8-4-6-10-19(16)31(25(21)24(22)30)27(28,2)35-20;1-26(13-31)11-19-29-17-9-5-3-7-14(17)21-22-16(12-28-25(22)32)20-15-8-4-6-10-18(15)30(24(20)23(21)29)27(26,2)33-19;1-3-27(32)12-19-29-17-10-6-4-8-14(17)21-22-16(13-28-25(22)31)20-15-9-5-7-11-18(15)30(24(20)23(21)29)26(27,2)33-19;1-12-5-3-4-6-13(12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-7-8-23(2)11-18(14)27;1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;1-2/h3-10,14,20H,11-13H2,1-2H3,(H,29,32);3-10,19,31H,11-13H2,1-2H3,(H,28,32);4-11,19,32H,3,12-13H2,1-2H3,(H,28,31);3-6,9-10,14,18,24-25,27H,7-8,11H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-2H3/t14?,20-,27+,28+;19-,26-,27+;19-,26+,27-;14-,18+;12-,17+;/m11100./s1.
What are the key properties of 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one has a molecular weight of 2153.85 g/mol, XLogP of 21.81, 6 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;(4S,15'S,18'R)-2,15'-dimethylspiro[1,3-dioxolane-4,16'-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene]-3'-one;ethane;(15S,16R,18R)-16-ethyl-16-hydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one is sourced from PubChem (CID 157252508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).