[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate

C52H83N5O7Si2 — CID 11693676

IUPAC[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)CCCCCCCC[C@H]1C[C@H]3[C@@H]4CCc5cc(O[Si](C)(C)C(C)(C)C)ccc5[C@H]4CC[C@]3(C)[C@H]1O[Si](C)(C)C(C)(C)C)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C52H83N5O7Si2/c1-49(2,3)65(10,11)63-35-23-25-36-33(28-35)22-24-38-37(36)26-27-52(9)39(38)29-34(45(52)64-66(12,13)50(4,5)6)20-18-16-14-15-17-19-21-41(58)59-30-40-43-44(62-51(7,8)61-43)48(60-40)57-32-56-42-46(53)54-31-55-47(42)57/h23,25,28,31-32,34,37-40,43-45,48H,14-22,24,26-27,29-30H2,1-13H3,(H2,53,54,55)/t34-,37+,38+,39-,40+,43+,44+,45-,48+,52-/m0/s1
InChIKeyJJGIROARJYTHJQ-YEAAGAHTSA-N
MW946.44 g/mol
LogP12.05
Rot. Bonds16

About [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate

[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate (PubChem CID 11693676) has the molecular formula C52H83N5O7Si2 and a molecular weight of 946.44 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate
PubChem CID11693676
Molecular FormulaC52H83N5O7Si2
Molecular Weight946.44 g/mol
Exact Mass945.58
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)CCCCCCCC[C@H]1C[C@H]3[C@@H]4CCc5cc(O[Si](C)(C)C(C)(C)C)ccc5[C@H]4CC[C@]3(C)[C@H]1O[Si](C)(C)C(C)(C)C)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C52H83N5O7Si2/c1-49(2,3)65(10,11)63-35-23-25-36-33(28-35)22-24-38-37(36)26-27-52(9)39(38)29-34(45(52)64-66(12,13)50(4,5)6)20-18-16-14-15-17-19-21-41(58)59-30-40-43-44(62-51(7,8)61-43)48(60-40)57-32-56-42-46(53)54-31-55-47(42)57/h23,25,28,31-32,34,37-40,43-45,48H,14-22,24,26-27,29-30H2,1-13H3,(H2,53,54,55)/t34-,37+,38+,39-,40+,43+,44+,45-,48+,52-/m0/s1
InChIKeyJJGIROARJYTHJQ-YEAAGAHTSA-N
XLogP12.05
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.44
LogP ≤ 512.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate with MolForge

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Related Compounds

9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
5-O-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[3-[4-[(E)-2-nitroethenyl]phenoxy]propyl] pentanedioate
CID 10349004
ethyl 5-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]pentanoate
CID 67975278
ethyl 4-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-propan-2-ylamino]cyclobutyl]butanoate
CID 126703529
[(3aR,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylate
CID 71056233
[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
CID 59824666
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 25047763
ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate
CID 67774466
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(4-chloro-2-hydroxybenzoyl)sulfamate
CID 25041917
methyl 4-[[(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]butanoate
CID 10574293
5-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]pentanoic acid
CID 67975388

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate (CID 11693676) is [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)CCCCCCCC[C@H]1C[C@H]3[C@@H]4CCc5cc(O[Si](C)(C)C(C)(C)C)ccc5[C@H]4CC[C@]3(C)[C@H]1O[Si](C)(C)C(C)(C)C)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate?
The InChIKey is JJGIROARJYTHJQ-YEAAGAHTSA-N. The full InChI is InChI=1S/C52H83N5O7Si2/c1-49(2,3)65(10,11)63-35-23-25-36-33(28-35)22-24-38-37(36)26-27-52(9)39(38)29-34(45(52)64-66(12,13)50(4,5)6)20-18-16-14-15-17-19-21-41(58)59-30-40-43-44(62-51(7,8)61-43)48(60-40)57-32-56-42-46(53)54-31-55-47(42)57/h23,25,28,31-32,34,37-40,43-45,48H,14-22,24,26-27,29-30H2,1-13H3,(H2,53,54,55)/t34-,37+,38+,39-,40+,43+,44+,45-,48+,52-/m0/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate?
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate has a molecular weight of 946.44 g/mol, XLogP of 12.05, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 9-[(8R,9S,13S,14S,16S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]nonanoate is sourced from PubChem (CID 11693676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).