[(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate

C30H47ClN4O6 — CID 89361512

IUPAC[(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate
SMILESCC[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCC(C)(C)O)/C(C)=C/c1nc(Cl)c2ncn(C)c2n1
InChIInChI=1S/C30H47ClN4O6/c1-10-20(18(3)14-22-33-27(31)24-28(34-22)35(9)16-32-24)41-23(37)15-21(36)30(7,8)26(39)19(4)25(38)17(2)12-11-13-29(5,6)40/h14,16-17,19-21,25,36,38,40H,10-13,15H2,1-9H3/b18-14+/t17-,19+,20-,21-,25-/m0/s1
InChIKeyFLHINQUZUWLHCL-LNGCDEQDSA-N
MW595.18 g/mol
LogP4.66
Rot. Bonds15

About [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate

[(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate (PubChem CID 89361512) has the molecular formula C30H47ClN4O6 and a molecular weight of 595.18 g/mol. Its IUPAC name is [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate.

Molecular Properties

Compound Name[(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate
PubChem CID89361512
Molecular FormulaC30H47ClN4O6
Molecular Weight595.18 g/mol
Exact Mass594.32
IUPAC Name[(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate
SMILESCC[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCC(C)(C)O)/C(C)=C/c1nc(Cl)c2ncn(C)c2n1
InChIInChI=1S/C30H47ClN4O6/c1-10-20(18(3)14-22-33-27(31)24-28(34-22)35(9)16-32-24)41-23(37)15-21(36)30(7,8)26(39)19(4)25(38)17(2)12-11-13-29(5,6)40/h14,16-17,19-21,25,36,38,40H,10-13,15H2,1-9H3/b18-14+/t17-,19+,20-,21-,25-/m0/s1
InChIKeyFLHINQUZUWLHCL-LNGCDEQDSA-N
XLogP4.66
TPSA147.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.18
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate?
The IUPAC name of [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate (CID 89361512) is [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate.
What is the SMILES notation for [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate?
The canonical SMILES for [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate is CC[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCCC(C)(C)O)/C(C)=C/c1nc(Cl)c2ncn(C)c2n1.
What is the InChIKey of [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate?
The InChIKey is FLHINQUZUWLHCL-LNGCDEQDSA-N. The full InChI is InChI=1S/C30H47ClN4O6/c1-10-20(18(3)14-22-33-27(31)24-28(34-22)35(9)16-32-24)41-23(37)15-21(36)30(7,8)26(39)19(4)25(38)17(2)12-11-13-29(5,6)40/h14,16-17,19-21,25,36,38,40H,10-13,15H2,1-9H3/b18-14+/t17-,19+,20-,21-,25-/m0/s1.
What are the key properties of [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate?
[(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate has a molecular weight of 595.18 g/mol, XLogP of 4.66, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-1-(6-chloro-9-methylpurin-2-yl)-2-methylpent-1-en-3-yl] (3S,6R,7S,8S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-5-oxotridecanoate is sourced from PubChem (CID 89361512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).