2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate

C58H93N3O13S — CID 159345643

IUPAC2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate
SMILESC=CCO[C@]1(C)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)C(C)C(=O)[C@H](C)C1O[C@@H]1OC(C)CC(N(C)C)C1O.COC(C)=O.Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C33H57N3O9.C22H30O2S.C3H6O2/c1-12-14-41-32(8)16-18(3)17-34-22(7)27-33(9,45-31(40)35-27)24(13-2)43-29(39)21(6)25(37)20(5)28(32)44-30-26(38)23(36(10)11)15-19(4)42-30;1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;1-3(4)5-2/h12,18-24,26-28,30,34,38H,1,13-17H2,2-11H3,(H,35,40);9-12,23-24H,1-8H3;1-2H3/t18-,19?,20+,21?,22-,23?,24-,26?,27-,28?,30+,32-,33-;;/m1../s1
InChIKeyLGRONZRCBYROEJ-GVJMYDHXSA-N
MW1072.46 g/mol
LogP9.45
Rot. Bonds9

About 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate

2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate (PubChem CID 159345643) has the molecular formula C58H93N3O13S and a molecular weight of 1072.46 g/mol. Its IUPAC name is 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate.

Molecular Properties

Compound Name2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate
PubChem CID159345643
Molecular FormulaC58H93N3O13S
Molecular Weight1072.46 g/mol
Exact Mass1071.64
IUPAC Name2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate
SMILESC=CCO[C@]1(C)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)C(C)C(=O)[C@H](C)C1O[C@@H]1OC(C)CC(N(C)C)C1O.COC(C)=O.Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
InChIInChI=1S/C33H57N3O9.C22H30O2S.C3H6O2/c1-12-14-41-32(8)16-18(3)17-34-22(7)27-33(9,45-31(40)35-27)24(13-2)43-29(39)21(6)25(37)20(5)28(32)44-30-26(38)23(36(10)11)15-19(4)42-30;1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;1-3(4)5-2/h12,18-24,26-28,30,34,38H,1,13-17H2,2-11H3,(H,35,40);9-12,23-24H,1-8H3;1-2H3/t18-,19?,20+,21?,22-,23?,24-,26?,27-,28?,30+,32-,33-;;/m1../s1
InChIKeyLGRONZRCBYROEJ-GVJMYDHXSA-N
XLogP9.45
TPSA211.65 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.46
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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'}

Analyze 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate with MolForge

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Related Compounds

(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 168793278
(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140928717
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 165163181
(1S,2S,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-6-[[cyclopropyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 174068298
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[[but-3-enyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 174068486
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-[(1-bicyclo[1.1.1]pentanylamino)methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 165163208
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S,6S)-4-(dimethylamino)-3-hydroxy-6-[[[(1S,2S)-2-methylcyclopropyl]amino]methyl]oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 174094455
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[4-(dimethylamino)-6-[[2-(dimethylamino)ethylamino]methyl]-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 165163204
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[[cyclopropylmethyl(methyl)amino]methyl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 165163243
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[6-[1-(cyclopropylamino)propan-2-yl]-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 174094534
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-(pyrrolidin-1-ylmethyl)oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 165163224
3-[[[(2S,6S)-4-(dimethylamino)-6-[[(1S,2S,7R,8R,9R,11R,14R,15R)-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-5-hydroxyoxan-2-yl]methylamino]methyl]benzonitrile
CID 174068271

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate?
The IUPAC name of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate (CID 159345643) is 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate.
What is the SMILES notation for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate?
The canonical SMILES for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate is C=CCO[C@]1(C)C[C@@H](C)CN[C@H](C)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)C(C)C(=O)[C@H](C)C1O[C@@H]1OC(C)CC(N(C)C)C1O.COC(C)=O.Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C.
What is the InChIKey of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate?
The InChIKey is LGRONZRCBYROEJ-GVJMYDHXSA-N. The full InChI is InChI=1S/C33H57N3O9.C22H30O2S.C3H6O2/c1-12-14-41-32(8)16-18(3)17-34-22(7)27-33(9,45-31(40)35-27)24(13-2)43-29(39)21(6)25(37)20(5)28(32)44-30-26(38)23(36(10)11)15-19(4)42-30;1-13-9-17(23)15(21(3,4)5)11-19(13)25-20-12-16(22(6,7)8)18(24)10-14(20)2;1-3(4)5-2/h12,18-24,26-28,30,34,38H,1,13-17H2,2-11H3,(H,35,40);9-12,23-24H,1-8H3;1-2H3/t18-,19?,20+,21?,22-,23?,24-,26?,27-,28?,30+,32-,33-;;/m1../s1.
What are the key properties of 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate?
2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate has a molecular weight of 1072.46 g/mol, XLogP of 9.45, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;(1S,2R,7R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,14-hexamethyl-9-prop-2-enoxy-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;methyl acetate is sourced from PubChem (CID 159345643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).