(2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate

C109H122O19 — CID 88589476

IUPAC(2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate
SMILESCCC1(CC(=O)COc2ccc(C3c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc3c(O)cc4O)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C109H122O19/c1-5-106(70-29-58-25-59(31-70)32-71(106)30-58)53-78(110)54-122-79-17-9-66(10-18-79)102-83-45-85(93(113)49-91(83)111)103(67-11-19-80(20-12-67)123-55-99(119)126-107(6-2)72-33-60-26-61(35-72)36-73(107)34-60)87-47-89(97(117)51-95(87)115)105(69-15-23-82(24-16-69)125-57-101(121)128-109(8-4)76-41-64-28-65(43-76)44-77(109)42-64)90-48-88(96(116)52-98(90)118)104(86-46-84(102)92(112)50-94(86)114)68-13-21-81(22-14-68)124-56-100(120)127-108(7-3)74-37-62-27-63(39-74)40-75(108)38-62/h9-24,45-52,58-65,70-77,102-105,111-118H,5-8,25-44,53-57H2,1-4H3
InChIKeyGUMMCFKPQZQLQY-UHFFFAOYSA-N
MW1736.16 g/mol
LogP21.14
Rot. Bonds25

About (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate

(2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate (PubChem CID 88589476) has the molecular formula C109H122O19 and a molecular weight of 1736.16 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate
PubChem CID88589476
Molecular FormulaC109H122O19
Molecular Weight1736.16 g/mol
Exact Mass1734.86
IUPAC Name(2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate
SMILESCCC1(CC(=O)COc2ccc(C3c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc3c(O)cc4O)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C109H122O19/c1-5-106(70-29-58-25-59(31-70)32-71(106)30-58)53-78(110)54-122-79-17-9-66(10-18-79)102-83-45-85(93(113)49-91(83)111)103(67-11-19-80(20-12-67)123-55-99(119)126-107(6-2)72-33-60-26-61(35-72)36-73(107)34-60)87-47-89(97(117)51-95(87)115)105(69-15-23-82(24-16-69)125-57-101(121)128-109(8-4)76-41-64-28-65(43-76)44-77(109)42-64)90-48-88(96(116)52-98(90)118)104(86-46-84(102)92(112)50-94(86)114)68-13-21-81(22-14-68)124-56-100(120)127-108(7-3)74-37-62-27-63(39-74)40-75(108)38-62/h9-24,45-52,58-65,70-77,102-105,111-118H,5-8,25-44,53-57H2,1-4H3
InChIKeyGUMMCFKPQZQLQY-UHFFFAOYSA-N
XLogP21.14
TPSA294.73 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001736.16
LogP ≤ 521.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate with MolForge

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Related Compounds

(2-methyl-2-adamantyl) 2-[4-[4,6,10,12,16,18,22,24-octahydroxy-8-[4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate
CID 88589477
(2-methyl-2-adamantyl) 2-methoxyacetate;4-[8,14,20-tris(4-formylphenyl)-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]benzaldehyde
CID 158257064
(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate
CID 58105934
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylpropanoate
CID 66819764
(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate
CID 59267017
(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
CID 59227049
bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium
CID 162490159
ethyl 4-[4-[8,14,20-tris[4-(4-ethoxycarbonylphenoxy)phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]phenoxy]benzoate
CID 59414805
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
[2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium
CID 140746596

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate (CID 88589476) is (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate is CCC1(CC(=O)COc2ccc(C3c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc3c(O)cc4O)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate?
The InChIKey is GUMMCFKPQZQLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H122O19/c1-5-106(70-29-58-25-59(31-70)32-71(106)30-58)53-78(110)54-122-79-17-9-66(10-18-79)102-83-45-85(93(113)49-91(83)111)103(67-11-19-80(20-12-67)123-55-99(119)126-107(6-2)72-33-60-26-61(35-72)36-73(107)34-60)87-47-89(97(117)51-95(87)115)105(69-15-23-82(24-16-69)125-57-101(121)128-109(8-4)76-41-64-28-65(43-76)44-77(109)42-64)90-48-88(96(116)52-98(90)118)104(86-46-84(102)92(112)50-94(86)114)68-13-21-81(22-14-68)124-56-100(120)127-108(7-3)74-37-62-27-63(39-74)40-75(108)38-62/h9-24,45-52,58-65,70-77,102-105,111-118H,5-8,25-44,53-57H2,1-4H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate?
(2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate has a molecular weight of 1736.16 g/mol, XLogP of 21.14, 25 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-[4-[8-[4-[3-(2-ethyl-2-adamantyl)-2-oxopropoxy]phenyl]-14,20-bis[4-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-4,6,10,12,16,18,22,24-octahydroxy-2-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]phenoxy]acetate is sourced from PubChem (CID 88589476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).