[(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione

C38H59N5O8 — CID 70872019

IUPAC[(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@H]3CCC(=O)C3)nc2n(CCC)c1=O.C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(CO)OC(=O)CN
InChIInChI=1S/C22H37NO5.C16H22N4O3/c1-19(12-24)16-4-3-14-9-15-10-21(14,20(16,2)6-5-17(19)26)7-8-22(15,13-25)28-18(27)11-23;1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h14-17,24-26H,3-13,23H2,1-2H3;10H,3-9H2,1-2H3,(H,17,18)/t14-,15+,16-,17+,19-,20-,21-,22-;10-/m00/s1
InChIKeyDTMKQWQMSXYJFA-AXZBWUBBSA-N
MW713.92 g/mol
LogP3.14
Rot. Bonds9

About [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione

[(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 70872019) has the molecular formula C38H59N5O8 and a molecular weight of 713.92 g/mol. Its IUPAC name is [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name[(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID70872019
Molecular FormulaC38H59N5O8
Molecular Weight713.92 g/mol
Exact Mass713.44
IUPAC Name[(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@H]3CCC(=O)C3)nc2n(CCC)c1=O.C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(CO)OC(=O)CN
InChIInChI=1S/C22H37NO5.C16H22N4O3/c1-19(12-24)16-4-3-14-9-15-10-21(14,20(16,2)6-5-17(19)26)7-8-22(15,13-25)28-18(27)11-23;1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h14-17,24-26H,3-13,23H2,1-2H3;10H,3-9H2,1-2H3,(H,17,18)/t14-,15+,16-,17+,19-,20-,21-,22-;10-/m00/s1
InChIKeyDTMKQWQMSXYJFA-AXZBWUBBSA-N
XLogP3.14
TPSA202.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione (CID 70872019) is [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c([C@H]3CCC(=O)C3)nc2n(CCC)c1=O.C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@@]3(CO)OC(=O)CN.
What is the InChIKey of [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is DTMKQWQMSXYJFA-AXZBWUBBSA-N. The full InChI is InChI=1S/C22H37NO5.C16H22N4O3/c1-19(12-24)16-4-3-14-9-15-10-21(14,20(16,2)6-5-17(19)26)7-8-22(15,13-25)28-18(27)11-23;1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h14-17,24-26H,3-13,23H2,1-2H3;10H,3-9H2,1-2H3,(H,17,18)/t14-,15+,16-,17+,19-,20-,21-,22-;10-/m00/s1.
What are the key properties of [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione?
[(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 713.92 g/mol, XLogP of 3.14, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6R,7R,10S,12R,13R)-5-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyl-13-tetracyclo[10.3.1.01,10.02,7]hexadecanyl] 2-aminoacetate;8-[(1S)-3-oxocyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 70872019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).