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

C25H41NO5 — CID 59882686

IUPAC[(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C[C@@H](C)C=C2C=CC(C)[C@H](CCC(O)CC(O)CC(=O)NC)C21
InChIInChI=1S/C25H41NO5/c1-6-16(3)25(30)31-22-12-15(2)11-18-8-7-17(4)21(24(18)22)10-9-19(27)13-20(28)14-23(29)26-5/h7-8,11,15-17,19-22,24,27-28H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16?,17?,19?,20?,21-,22?,24?/m0/s1
InChIKeyGZVODWSXFRKIEC-UIEZHHOJSA-N
MW435.61 g/mol
LogP3.38
Rot. Bonds10

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

[(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 59882686) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID59882686
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Name[(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C[C@@H](C)C=C2C=CC(C)[C@H](CCC(O)CC(O)CC(=O)NC)C21
InChIInChI=1S/C25H41NO5/c1-6-16(3)25(30)31-22-12-15(2)11-18-8-7-17(4)21(24(18)22)10-9-19(27)13-20(28)14-23(29)26-5/h7-8,11,15-17,19-22,24,27-28H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16?,17?,19?,20?,21-,22?,24?/m0/s1
InChIKeyGZVODWSXFRKIEC-UIEZHHOJSA-N
XLogP3.38
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The IUPAC name of [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 59882686) is [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.
What is the SMILES notation for [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The canonical SMILES for [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1C[C@@H](C)C=C2C=CC(C)[C@H](CCC(O)CC(O)CC(=O)NC)C21.
What is the InChIKey of [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is GZVODWSXFRKIEC-UIEZHHOJSA-N. The full InChI is InChI=1S/C25H41NO5/c1-6-16(3)25(30)31-22-12-15(2)11-18-8-7-17(4)21(24(18)22)10-9-19(27)13-20(28)14-23(29)26-5/h7-8,11,15-17,19-22,24,27-28H,6,9-10,12-14H2,1-5H3,(H,26,29)/t15-,16?,17?,19?,20?,21-,22?,24?/m0/s1.
What are the key properties of [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 435.61 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 59882686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).