[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C30H49NO5 — CID 15223410

IUPAC[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)NC3CCCCC3)C21
InChIInChI=1S/C30H49NO5/c1-5-20(3)30(35)36-27-16-19(2)15-22-12-11-21(4)26(29(22)27)14-13-24(32)17-25(33)18-28(34)31-23-9-7-6-8-10-23/h11-12,15,19-21,23-27,29,32-33H,5-10,13-14,16-18H2,1-4H3,(H,31,34)
InChIKeyZJJUYAUOBNCVPX-UHFFFAOYSA-N
MW503.72 g/mol
LogP5.08
Rot. Bonds11

About [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 15223410) has the molecular formula C30H49NO5 and a molecular weight of 503.72 g/mol. Its IUPAC name is [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID15223410
Molecular FormulaC30H49NO5
Molecular Weight503.72 g/mol
Exact Mass503.36
IUPAC Name[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)NC3CCCCC3)C21
InChIInChI=1S/C30H49NO5/c1-5-20(3)30(35)36-27-16-19(2)15-22-12-11-21(4)26(29(22)27)14-13-24(32)17-25(33)18-28(34)31-23-9-7-6-8-10-23/h11-12,15,19-21,23-27,29,32-33H,5-10,13-14,16-18H2,1-4H3,(H,31,34)
InChIKeyZJJUYAUOBNCVPX-UHFFFAOYSA-N
XLogP5.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.72
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 15223410) is [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)NC3CCCCC3)C21.
What is the InChIKey of [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is ZJJUYAUOBNCVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO5/c1-5-20(3)30(35)36-27-16-19(2)15-22-12-11-21(4)26(29(22)27)14-13-24(32)17-25(33)18-28(34)31-23-9-7-6-8-10-23/h11-12,15,19-21,23-27,29,32-33H,5-10,13-14,16-18H2,1-4H3,(H,31,34).
What are the key properties of [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 503.72 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 15223410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).