(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

C105H114O19 — CID 88589477

IUPAC(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
SMILESCC1(CC(=O)COc2ccc(C3c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4)c4cc3c(O)cc4O)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C105H114O19/c1-102(66-25-54-21-55(27-66)28-67(102)26-54)49-74(106)50-118-75-13-5-62(6-14-75)98-79-41-81(89(109)45-87(79)107)99(63-7-15-76(16-8-63)119-51-95(115)122-103(2)68-29-56-22-57(31-68)32-69(103)30-56)83-43-85(93(113)47-91(83)111)101(65-11-19-78(20-12-65)121-53-97(117)124-105(4)72-37-60-24-61(39-72)40-73(105)38-60)86-44-84(92(112)48-94(86)114)100(82-42-80(98)88(108)46-90(82)110)64-9-17-77(18-10-64)120-52-96(116)123-104(3)70-33-58-23-59(35-70)36-71(104)34-58/h5-20,41-48,54-61,66-73,98-101,107-114H,21-40,49-53H2,1-4H3
InChIKeyKAOGDZBASVHLLG-UHFFFAOYSA-N
MW1680.05 g/mol
LogP19.58
Rot. Bonds21

About (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

(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 (PubChem CID 88589477) has the molecular formula C105H114O19 and a molecular weight of 1680.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88589477
Molecular FormulaC105H114O19
Molecular Weight1680.05 g/mol
Exact Mass1678.80
IUPAC Name(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
SMILESCC1(CC(=O)COc2ccc(C3c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4)c4cc3c(O)cc4O)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C105H114O19/c1-102(66-25-54-21-55(27-66)28-67(102)26-54)49-74(106)50-118-75-13-5-62(6-14-75)98-79-41-81(89(109)45-87(79)107)99(63-7-15-76(16-8-63)119-51-95(115)122-103(2)68-29-56-22-57(31-68)32-69(103)30-56)83-43-85(93(113)47-91(83)111)101(65-11-19-78(20-12-65)121-53-97(117)124-105(4)72-37-60-24-61(39-72)40-73(105)38-60)86-44-84(92(112)48-94(86)114)100(82-42-80(98)88(108)46-90(82)110)64-9-17-77(18-10-64)120-52-96(116)123-104(3)70-33-58-23-59(35-70)36-71(104)34-58/h5-20,41-48,54-61,66-73,98-101,107-114H,21-40,49-53H2,1-4H3
InChIKeyKAOGDZBASVHLLG-UHFFFAOYSA-N
XLogP19.58
TPSA294.73 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001680.05
LogP ≤ 519.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate
CID 59227049
(2-methyl-2-adamantyl) 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 153282769
(2-methyl-2-adamantyl) 2-[4-(thian-1-ium-1-yl)phenoxy]acetate
CID 153282788
bis[4-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]sulfanylphenyl]iodanium
CID 162490159
[2-methyl-4-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]phenyl]-diphenylsulfanium
CID 140746596
[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium
CID 160665868
bis[4-[(4-hydroxyphenyl)methoxy]phenyl]iodanium;bis[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]iodanium;(2-methyl-2-adamantyl) 2-chloroacetate;dichloride
CID 167688186
[3-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl] propanoate
CID 67474163
[4-[(4-hydroxyphenyl)methoxy]phenyl]-diphenylsulfanium;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]phenyl]-diphenylsulfanium;dichloride
CID 167625469
(2-methyl-2-adamantyl) 2-[4-[dichloro-[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-3-phenylphenyl]-λ4-tellanyl]phenoxy]acetate
CID 154612816

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(CC(=O)COc2ccc(C3c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4)c4cc3c(O)cc4O)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (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?
The InChIKey is KAOGDZBASVHLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H114O19/c1-102(66-25-54-21-55(27-66)28-67(102)26-54)49-74(106)50-118-75-13-5-62(6-14-75)98-79-41-81(89(109)45-87(79)107)99(63-7-15-76(16-8-63)119-51-95(115)122-103(2)68-29-56-22-57(31-68)32-69(103)30-56)83-43-85(93(113)47-91(83)111)101(65-11-19-78(20-12-65)121-53-97(117)124-105(4)72-37-60-24-61(39-72)40-73(105)38-60)86-44-84(92(112)48-94(86)114)100(82-42-80(98)88(108)46-90(82)110)64-9-17-77(18-10-64)120-52-96(116)123-104(3)70-33-58-23-59(35-70)36-71(104)34-58/h5-20,41-48,54-61,66-73,98-101,107-114H,21-40,49-53H2,1-4H3.
What are the key properties of (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?
(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 has a molecular weight of 1680.05 g/mol, XLogP of 19.58, 21 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88589477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).