3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate

C104H196O49 — CID 161313163

IUPAC3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate
SMILESC.C.C.CC1CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(C)c2ccc(cc2)C(C)C(c2cccc(O)c2)CC(c2ccc(O)cc2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2ccc(O)cc2)CC(C)c2ccc1cc2.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C101H106O10.3CH4.39H2O/c1-64-45-82(72-37-41-91(102)42-38-72)48-85(76-15-7-23-95(106)57-76)51-88(79-18-10-26-98(109)60-79)53-89(80-19-11-27-99(110)61-80)54-90(73-39-43-92(103)44-40-73)63-101(81-20-12-28-100(111)62-81)67(4)71-35-33-70(34-36-71)66(3)47-84(75-14-6-22-94(105)56-75)50-87(78-17-9-25-97(108)59-78)52-86(77-16-8-24-96(107)58-77)49-83(74-13-5-21-93(104)55-74)46-65(2)69-31-29-68(64)30-32-69;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-44,55-62,64-67,82-90,101-111H,45-54,63H2,1-4H3;3*1H4;39*1H2
InChIKeyKVVZEBWUKZIVCT-UHFFFAOYSA-N
MW2230.66 g/mol
LogP-5.26
Rot. Bonds10

About 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate

3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate (PubChem CID 161313163) has the molecular formula C104H196O49 and a molecular weight of 2230.66 g/mol. Its IUPAC name is 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate.

Molecular Properties

Compound Name3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate
PubChem CID161313163
Molecular FormulaC104H196O49
Molecular Weight2230.66 g/mol
Exact Mass2229.28
IUPAC Name3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate
SMILESC.C.C.CC1CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(C)c2ccc(cc2)C(C)C(c2cccc(O)c2)CC(c2ccc(O)cc2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2ccc(O)cc2)CC(C)c2ccc1cc2.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
InChIInChI=1S/C101H106O10.3CH4.39H2O/c1-64-45-82(72-37-41-91(102)42-38-72)48-85(76-15-7-23-95(106)57-76)51-88(79-18-10-26-98(109)60-79)53-89(80-19-11-27-99(110)61-80)54-90(73-39-43-92(103)44-40-73)63-101(81-20-12-28-100(111)62-81)67(4)71-35-33-70(34-36-71)66(3)47-84(75-14-6-22-94(105)56-75)50-87(78-17-9-25-97(108)59-78)52-86(77-16-8-24-96(107)58-77)49-83(74-13-5-21-93(104)55-74)46-65(2)69-31-29-68(64)30-32-69;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-44,55-62,64-67,82-90,101-111H,45-54,63H2,1-4H3;3*1H4;39*1H2
InChIKeyKVVZEBWUKZIVCT-UHFFFAOYSA-N
XLogP-5.26
TPSA1430.80 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002230.66
LogP ≤ 5-5.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate with MolForge

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Related Compounds

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CID 167227782
3-[3-(methylamino)cyclobutyl]phenol
CID 105437059
3-(8-azabicyclo[3.2.1]octan-3-yl)phenol;hydrobromide
CID 67026991
4-[3-(4-hydroxy-3-methylphenyl)-5-(4-hydroxyphenyl)cyclohexyl]-2-methylphenol
CID 171474669
3-(5-methylpyrrolidin-3-yl)phenol;hydrochloride
CID 161066750
3-cyclohexylphenol
CID 16036
3-[(1R,8S)-4-tricyclo[4.3.1.13,8]undecanyl]phenol
CID 132554060
3-(2-amino-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenol
CID 82557260
3-[(2R)-2-(aminomethyl)cyclopropyl]phenol
CID 105432221
3-[2-(difluoromethyl)cyclopropyl]phenol
CID 115016629
3-[(1S,2R)-2-hydroxycyclohexyl]phenol
CID 54021474
4-(3-hydroxyphenyl)oxolan-2-one
CID 105437331

Frequently Asked Questions

What is the IUPAC name of 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate?
The IUPAC name of 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate (CID 161313163) is 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate.
What is the SMILES notation for 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate?
The canonical SMILES for 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate is C.C.C.CC1CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(C)c2ccc(cc2)C(C)C(c2cccc(O)c2)CC(c2ccc(O)cc2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2cccc(O)c2)CC(c2ccc(O)cc2)CC(C)c2ccc1cc2.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.
What is the InChIKey of 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate?
The InChIKey is KVVZEBWUKZIVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H106O10.3CH4.39H2O/c1-64-45-82(72-37-41-91(102)42-38-72)48-85(76-15-7-23-95(106)57-76)51-88(79-18-10-26-98(109)60-79)53-89(80-19-11-27-99(110)61-80)54-90(73-39-43-92(103)44-40-73)63-101(81-20-12-28-100(111)62-81)67(4)71-35-33-70(34-36-71)66(3)47-84(75-14-6-22-94(105)56-75)50-87(78-17-9-25-97(108)59-78)52-86(77-16-8-24-96(107)58-77)49-83(74-13-5-21-93(104)55-74)46-65(2)69-31-29-68(64)30-32-69;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-44,55-62,64-67,82-90,101-111H,45-54,63H2,1-4H3;3*1H4;39*1H2.
What are the key properties of 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate?
3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate has a molecular weight of 2230.66 g/mol, XLogP of -5.26, 10 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6,8,10,18,22,24,26-heptakis(3-hydroxyphenyl)-20,28-bis(4-hydroxyphenyl)-2,12,17,30-tetramethyl-4-tricyclo[29.2.2.213,16]heptatriaconta-1(34),13,15,31(35),32,36-hexaenyl]phenol;methane;nonatriacontahydrate is sourced from PubChem (CID 161313163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).