5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol

C51H55N5O20 — CID 122383923

IUPAC5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol
SMILESCOc1c(O)c2c(OC)c(O)c1Cc1c(O)c(OC)c(c(O)c1OC)Cc1c(O)c(OC)c(c(O)c1OC)Cc1c(O)c(OC)c(c(O)c1OCCn1cnc3c(N)ncnc31)Cc1c(O)c(OC)c(c(O)c1OC)C2
InChIInChI=1S/C51H55N5O20/c1-67-40-19-12-20-31(58)43(70-4)22(33(60)41(20)68-2)14-24-35(62)47(74-8)26(37(64)45(24)72-6)16-28-38(65)48(75-9)27(39(66)49(28)76-11-10-56-18-55-29-50(52)53-17-54-51(29)56)15-25-36(63)44(71-5)23(34(61)46(25)73-7)13-21(32(40)59)42(69-3)30(19)57/h17-18,57-66H,10-16H2,1-9H3,(H2,52,53,54)
InChIKeyHSOVJMPIJLNDFY-UHFFFAOYSA-N
MW1058.02 g/mol
LogP4.89
Rot. Bonds13

About 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol

5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol (PubChem CID 122383923) has the molecular formula C51H55N5O20 and a molecular weight of 1058.02 g/mol. Its IUPAC name is 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol.

Molecular Properties

Compound Name5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol
PubChem CID122383923
Molecular FormulaC51H55N5O20
Molecular Weight1058.02 g/mol
Exact Mass1057.34
IUPAC Name5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol
SMILESCOc1c(O)c2c(OC)c(O)c1Cc1c(O)c(OC)c(c(O)c1OC)Cc1c(O)c(OC)c(c(O)c1OC)Cc1c(O)c(OC)c(c(O)c1OCCn1cnc3c(N)ncnc31)Cc1c(O)c(OC)c(c(O)c1OC)C2
InChIInChI=1S/C51H55N5O20/c1-67-40-19-12-20-31(58)43(70-4)22(33(60)41(20)68-2)14-24-35(62)47(74-8)26(37(64)45(24)72-6)16-28-38(65)48(75-9)27(39(66)49(28)76-11-10-56-18-55-29-50(52)53-17-54-51(29)56)15-25-36(63)44(71-5)23(34(61)46(25)73-7)13-21(32(40)59)42(69-3)30(19)57/h17-18,57-66H,10-16H2,1-9H3,(H2,52,53,54)
InChIKeyHSOVJMPIJLNDFY-UHFFFAOYSA-N
XLogP4.89
TPSA364.22 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001058.02
LogP ≤ 54.89
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol with MolForge

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Related Compounds

9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
9-[2-(2-phosphanylethoxy)ethyl]purin-6-amine
CID 151693053
9-[2-[2-(dimethylamino)ethoxy]ethyl]purin-6-amine
CID 15334366
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
9-[2-[methoxy(methyl)amino]ethyl]purin-6-amine;hydrochloride
CID 88596334
9-[2-(methoxymethylamino)ethyl]purin-6-amine
CID 67932489
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
2-(6-aminopurin-9-yl)ethoxy-cyanocyanamide
CID 146590350
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol?
The IUPAC name of 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol (CID 122383923) is 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol.
What is the SMILES notation for 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol?
The canonical SMILES for 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol is COc1c(O)c2c(OC)c(O)c1Cc1c(O)c(OC)c(c(O)c1OC)Cc1c(O)c(OC)c(c(O)c1OC)Cc1c(O)c(OC)c(c(O)c1OCCn1cnc3c(N)ncnc31)Cc1c(O)c(OC)c(c(O)c1OC)C2.
What is the InChIKey of 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol?
The InChIKey is HSOVJMPIJLNDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N5O20/c1-67-40-19-12-20-31(58)43(70-4)22(33(60)41(20)68-2)14-24-35(62)47(74-8)26(37(64)45(24)72-6)16-28-38(65)48(75-9)27(39(66)49(28)76-11-10-56-18-55-29-50(52)53-17-54-51(29)56)15-25-36(63)44(71-5)23(34(61)46(25)73-7)13-21(32(40)59)42(69-3)30(19)57/h17-18,57-66H,10-16H2,1-9H3,(H2,52,53,54).
What are the key properties of 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol?
5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol has a molecular weight of 1058.02 g/mol, XLogP of 4.89, 13 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-aminopurin-9-yl)ethoxy]-10,15,20,25,27,29,31,33,35-nonamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8(33),9,11(32),13(31),14,16(30),18,20,23,26,28,34-pentadecaene-4,9,14,19,24,26,28,30,32,34-decol is sourced from PubChem (CID 122383923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).