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

C26H43NO5 — CID 59882683

IUPAC[(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C[C@@H](C)C=C2C=CC(C)[C@H](CCC(O)CC(O)CC(=O)NC)C21
InChIInChI=1S/C26H43NO5/c1-7-26(4,5)25(31)32-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-19(28)14-20(29)15-23(30)27-6/h8-9,12,16-17,19-22,24,28-29H,7,10-11,13-15H2,1-6H3,(H,27,30)/t16-,17?,19?,20?,21-,22?,24?/m0/s1
InChIKeyMASHTLNCKCOSOJ-PCXJZRIBSA-N
MW449.63 g/mol
LogP3.77
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] 2,2-dimethylbutanoate

[(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 59882683) has the molecular formula C26H43NO5 and a molecular weight of 449.63 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] 2,2-dimethylbutanoate.

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] 2,2-dimethylbutanoate
PubChem CID59882683
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Name[(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C[C@@H](C)C=C2C=CC(C)[C@H](CCC(O)CC(O)CC(=O)NC)C21
InChIInChI=1S/C26H43NO5/c1-7-26(4,5)25(31)32-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-19(28)14-20(29)15-23(30)27-6/h8-9,12,16-17,19-22,24,28-29H,7,10-11,13-15H2,1-6H3,(H,27,30)/t16-,17?,19?,20?,21-,22?,24?/m0/s1
InChIKeyMASHTLNCKCOSOJ-PCXJZRIBSA-N
XLogP3.77
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 53.77
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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate (CID 59882683) is [(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate is CCC(C)(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] 2,2-dimethylbutanoate?
The InChIKey is MASHTLNCKCOSOJ-PCXJZRIBSA-N. The full InChI is InChI=1S/C26H43NO5/c1-7-26(4,5)25(31)32-22-13-16(2)12-18-9-8-17(3)21(24(18)22)11-10-19(28)14-20(29)15-23(30)27-6/h8-9,12,16-17,19-22,24,28-29H,7,10-11,13-15H2,1-6H3,(H,27,30)/t16-,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] 2,2-dimethylbutanoate?
[(3R,8S)-8-[3,5-dihydroxy-7-(methylamino)-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 449.63 g/mol, XLogP of 3.77, 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] 2,2-dimethylbutanoate is sourced from PubChem (CID 59882683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).