[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate

C38H53N5O7 — CID 23647686

IUPAC[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCCCCCC(=O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)[C@@H]2O
InChIInChI=1S/C38H53N5O7/c1-38-16-15-26-25-14-12-24(44)17-22(25)11-13-27(26)28(38)18-23(34(38)48)9-7-5-3-2-4-6-8-10-30(45)49-19-29-32(46)33(47)37(50-29)43-21-42-31-35(39)40-20-41-36(31)43/h12,14,17,20-21,23,26-29,32-34,37,44,46-48H,2-11,13,15-16,18-19H2,1H3,(H2,39,40,41)/t23?,26-,27-,28+,29?,32?,33?,34+,37?,38+/m1/s1
InChIKeyZSPKKSHQSXRCOB-GVXNQCMESA-N
MW691.87 g/mol
LogP4.93
Rot. Bonds13

About [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate (PubChem CID 23647686) has the molecular formula C38H53N5O7 and a molecular weight of 691.87 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate
PubChem CID23647686
Molecular FormulaC38H53N5O7
Molecular Weight691.87 g/mol
Exact Mass691.39
IUPAC Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCCCCCC(=O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)[C@@H]2O
InChIInChI=1S/C38H53N5O7/c1-38-16-15-26-25-14-12-24(44)17-22(25)11-13-27(26)28(38)18-23(34(38)48)9-7-5-3-2-4-6-8-10-30(45)49-19-29-32(46)33(47)37(50-29)43-21-42-31-35(39)40-20-41-36(31)43/h12,14,17,20-21,23,26-29,32-34,37,44,46-48H,2-11,13,15-16,18-19H2,1H3,(H2,39,40,41)/t23?,26-,27-,28+,29?,32?,33?,34+,37?,38+/m1/s1
InChIKeyZSPKKSHQSXRCOB-GVXNQCMESA-N
XLogP4.93
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate?
The IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate (CID 23647686) is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(CCCCCCCCCC(=O)OCC1OC(n3cnc4c(N)ncnc43)C(O)C1O)[C@@H]2O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate?
The InChIKey is ZSPKKSHQSXRCOB-GVXNQCMESA-N. The full InChI is InChI=1S/C38H53N5O7/c1-38-16-15-26-25-14-12-24(44)17-22(25)11-13-27(26)28(38)18-23(34(38)48)9-7-5-3-2-4-6-8-10-30(45)49-19-29-32(46)33(47)37(50-29)43-21-42-31-35(39)40-20-41-36(31)43/h12,14,17,20-21,23,26-29,32-34,37,44,46-48H,2-11,13,15-16,18-19H2,1H3,(H2,39,40,41)/t23?,26-,27-,28+,29?,32?,33?,34+,37?,38+/m1/s1.
What are the key properties of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate?
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate has a molecular weight of 691.87 g/mol, XLogP of 4.93, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 10-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]decanoate is sourced from PubChem (CID 23647686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).