[4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione

C220H252O41 — CID 159026015

IUPAC[4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione
SMILESC.C.C=C1CC(C)(CC2(C)CC(=O)OC(=O)C2)CC(=O)O1.CC(C)=CCCC(C)C1CCC2C3CC(C(=O)Oc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(C(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC(C(=O)Oc4ccc5c(c4)C(=O)OC5=O)C4CC(C(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(OC(=O)c6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(OC(=O)c6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C
InChIInChI=1S/C57H60O10.C55H60O8.C47H54O9.C45H52O9.C14H18O5.2CH4/c1-32(2)7-6-8-33(3)46-23-24-47-43-22-15-38-31-57(28-27-55(38,4)48(43)25-26-56(46,47)5,36-11-16-39(17-12-36)64-49(58)34-9-20-41-44(29-34)53(62)66-51(41)60)37-13-18-40(19-14-37)65-50(59)35-10-21-42-45(30-35)54(63)67-52(42)61;1-32(2)7-6-8-33(3)46-23-24-47-43-20-13-36-31-55(28-27-53(36,4)48(43)25-26-54(46,47)5,34-9-14-37(15-10-34)60-39-18-21-41-44(29-39)51(58)62-49(41)56)35-11-16-38(17-12-35)61-40-19-22-42-45(30-40)52(59)63-50(42)57;1-24(2)9-8-10-25(3)34-15-16-35-32-23-33(44(53)54-27-12-14-29-31(22-27)43(52)56-41(29)50)39-45(4,5)37(18-20-47(39,7)36(32)17-19-46(34,35)6)38(48)26-11-13-28-30(21-26)42(51)55-40(28)49;1-23(2)7-6-8-24(3)34-13-14-35-32-22-33(43(51)52-27-10-12-29-31(21-27)42(50)54-40(29)48)37-20-26(15-17-45(37,5)36(32)16-18-44(34,35)4)38(46)25-9-11-28-30(19-25)41(49)53-39(28)47;1-9-4-13(2,5-10(15)18-9)8-14(3)6-11(16)19-12(17)7-14;;/h9-14,16-21,29-30,32-33,38,43,46-48H,6-8,15,22-28,31H2,1-5H3;9-12,14-19,21-22,29-30,32-33,36,43,46-48H,6-8,13,20,23-28,31H2,1-5H3;9,11-14,21-22,25,32-37,39H,8,10,15-20,23H2,1-7H3;9-12,19,21,23-24,26,32-37H,6-8,13-18,20,22H2,1-5H3;1,4-8H2,2-3H3;2*1H4
InChIKeyJUHFKPWPRMQOOJ-UHFFFAOYSA-N
MW3552.39 g/mol
LogP47.50
Rot. Bonds41

About [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione

[4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione (PubChem CID 159026015) has the molecular formula C220H252O41 and a molecular weight of 3552.39 g/mol. Its IUPAC name is [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione.

Molecular Properties

Compound Name[4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione
PubChem CID159026015
Molecular FormulaC220H252O41
Molecular Weight3552.39 g/mol
Exact Mass3549.76
IUPAC Name[4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione
SMILESC.C.C=C1CC(C)(CC2(C)CC(=O)OC(=O)C2)CC(=O)O1.CC(C)=CCCC(C)C1CCC2C3CC(C(=O)Oc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(C(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC(C(=O)Oc4ccc5c(c4)C(=O)OC5=O)C4CC(C(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(OC(=O)c6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(OC(=O)c6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C
InChIInChI=1S/C57H60O10.C55H60O8.C47H54O9.C45H52O9.C14H18O5.2CH4/c1-32(2)7-6-8-33(3)46-23-24-47-43-22-15-38-31-57(28-27-55(38,4)48(43)25-26-56(46,47)5,36-11-16-39(17-12-36)64-49(58)34-9-20-41-44(29-34)53(62)66-51(41)60)37-13-18-40(19-14-37)65-50(59)35-10-21-42-45(30-35)54(63)67-52(42)61;1-32(2)7-6-8-33(3)46-23-24-47-43-20-13-36-31-55(28-27-53(36,4)48(43)25-26-54(46,47)5,34-9-14-37(15-10-34)60-39-18-21-41-44(29-39)51(58)62-49(41)56)35-11-16-38(17-12-35)61-40-19-22-42-45(30-40)52(59)63-50(42)57;1-24(2)9-8-10-25(3)34-15-16-35-32-23-33(44(53)54-27-12-14-29-31(22-27)43(52)56-41(29)50)39-45(4,5)37(18-20-47(39,7)36(32)17-19-46(34,35)6)38(48)26-11-13-28-30(21-26)42(51)55-40(28)49;1-23(2)7-6-8-24(3)34-13-14-35-32-22-33(43(51)52-27-10-12-29-31(21-27)42(50)54-40(29)48)37-20-26(15-17-45(37,5)36(32)16-18-44(34,35)4)38(46)25-9-11-28-30(19-25)41(49)53-39(28)47;1-9-4-13(2,5-10(15)18-9)8-14(3)6-11(16)19-12(17)7-14;;/h9-14,16-21,29-30,32-33,38,43,46-48H,6-8,15,22-28,31H2,1-5H3;9-12,14-19,21-22,29-30,32-33,36,43,46-48H,6-8,13,20,23-28,31H2,1-5H3;9,11-14,21-22,25,32-37,39H,8,10,15-20,23H2,1-7H3;9-12,19,21,23-24,26,32-37H,6-8,13-18,20,22H2,1-5H3;1,4-8H2,2-3H3;2*1H4
InChIKeyJUHFKPWPRMQOOJ-UHFFFAOYSA-N
XLogP47.50
TPSA574.43 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds41
Heavy Atoms261
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003552.39
LogP ≤ 547.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate
CID 89182106
5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione
CID 87412831
[6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58715762
10,13-dimethyl-17-(6-methylheptan-2-yl)-3,3-bis[4-(4-methylphenoxy)phenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 20588751
[4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 130312643
[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 118651294
5-[4-[4-(4-anilinoanilino)anilino]phenoxy]benzene-1,3-diamine;5-[4-(4-anilinoanilino)phenoxy]benzene-1,3-diamine;3-(4-benzylphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(4-phenoxyphenyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;methanamine;[4-(phenoxymethoxy)cyclohexyl] 3,5-diaminobenzoate;phenyl 3-benzoyl-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;2-pyridin-2-ylethyl 3,5-diaminobenzoate;1,1,1-trifluoroethane
CID 159344317
5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione
CID 58050896
4-[4-[3-[4-(4-aminophenoxy)phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline;[6-[(3-aminophenyl)methylperoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-aminobenzoate;[6-[(4-aminophenyl)methylperoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 158822312
[6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione
CID 158103872
4-[4-[3-[3-(4-aminophenoxy)phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline;(3,5-diethylphenyl)methyl 3,5-diaminobenzoate;4-ethylbenzene-1,3-diamine;5-[[4-(4-ethylphenyl)cyclohexyl]oxymethyl]benzene-1,3-diamine;5-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,3-diamine;5-[hydroperoxy-[4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine;methane
CID 158951563
carbanide;3,9-dioxaspiro[5.5]undecane-2,4,8,10-tetrone;5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)methyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]methyl]-2-benzofuran-1,3-dione;3-[[19-[(2,5-dioxooxolan-3-yl)methyl]-9,19-dimethyl-1,3,5,7,11,13,15,17-octakis-phenyl-2,4,6,8,10,12,14,16,18,20,21,22,23,24-tetradecaoxa-1,3,5,7,9,11,13,15,17,19-decasilapentacyclo[11.7.1.13,11.15,17.17,15]tetracosan-9-yl]methyl]oxolane-2,5-dione;methane;oxomethoxymethanone;propanoyl propanoate;yttrium;tetrakis(yttrium(3+))
CID 169427378

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione?
The IUPAC name of [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione (CID 159026015) is [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione.
What is the SMILES notation for [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione?
The canonical SMILES for [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione is C.C.C=C1CC(C)(CC2(C)CC(=O)OC(=O)C2)CC(=O)O1.CC(C)=CCCC(C)C1CCC2C3CC(C(=O)Oc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(C(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CC(C(=O)Oc4ccc5c(c4)C(=O)OC5=O)C4CC(C(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(OC(=O)c6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(OC(=O)c6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C.CC(C)CCCC(C)C1CCC2C3CCC4CC(c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(Oc6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C.
What is the InChIKey of [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione?
The InChIKey is JUHFKPWPRMQOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60O10.C55H60O8.C47H54O9.C45H52O9.C14H18O5.2CH4/c1-32(2)7-6-8-33(3)46-23-24-47-43-22-15-38-31-57(28-27-55(38,4)48(43)25-26-56(46,47)5,36-11-16-39(17-12-36)64-49(58)34-9-20-41-44(29-34)53(62)66-51(41)60)37-13-18-40(19-14-37)65-50(59)35-10-21-42-45(30-35)54(63)67-52(42)61;1-32(2)7-6-8-33(3)46-23-24-47-43-20-13-36-31-55(28-27-53(36,4)48(43)25-26-54(46,47)5,34-9-14-37(15-10-34)60-39-18-21-41-44(29-39)51(58)62-49(41)56)35-11-16-38(17-12-35)61-40-19-22-42-45(30-40)52(59)63-50(42)57;1-24(2)9-8-10-25(3)34-15-16-35-32-23-33(44(53)54-27-12-14-29-31(22-27)43(52)56-41(29)50)39-45(4,5)37(18-20-47(39,7)36(32)17-19-46(34,35)6)38(48)26-11-13-28-30(21-26)42(51)55-40(28)49;1-23(2)7-6-8-24(3)34-13-14-35-32-22-33(43(51)52-27-10-12-29-31(21-27)42(50)54-40(29)48)37-20-26(15-17-45(37,5)36(32)16-18-44(34,35)4)38(46)25-9-11-28-30(19-25)41(49)53-39(28)47;1-9-4-13(2,5-10(15)18-9)8-14(3)6-11(16)19-12(17)7-14;;/h9-14,16-21,29-30,32-33,38,43,46-48H,6-8,15,22-28,31H2,1-5H3;9-12,14-19,21-22,29-30,32-33,36,43,46-48H,6-8,13,20,23-28,31H2,1-5H3;9,11-14,21-22,25,32-37,39H,8,10,15-20,23H2,1-7H3;9-12,19,21,23-24,26,32-37H,6-8,13-18,20,22H2,1-5H3;1,4-8H2,2-3H3;2*1H4.
What are the key properties of [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione?
[4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione has a molecular weight of 3552.39 g/mol, XLogP of 47.50, 41 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione is sourced from PubChem (CID 159026015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).