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

C26H43NO5 — CID 11730059

IUPAC[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCNC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
InChIInChI=1S/C26H43NO5/c1-6-17(4)26(31)32-23-13-16(3)12-19-9-8-18(5)22(25(19)23)11-10-20(28)14-21(29)15-24(30)27-7-2/h8-9,12,16-18,20-23,25,28-29H,6-7,10-11,13-15H2,1-5H3,(H,27,30)/t16-,17-,18-,20+,21+,22-,23-,25-/m0/s1
InChIKeyWINOBGDCIKXACE-PCHBFVFFSA-N
MW449.63 g/mol
LogP3.77
Rot. Bonds11

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

[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 11730059) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID11730059
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCNC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
InChIInChI=1S/C26H43NO5/c1-6-17(4)26(31)32-23-13-16(3)12-19-9-8-18(5)22(25(19)23)11-10-20(28)14-21(29)15-24(30)27-7-2/h8-9,12,16-18,20-23,25,28-29H,6-7,10-11,13-15H2,1-5H3,(H,27,30)/t16-,17-,18-,20+,21+,22-,23-,25-/m0/s1
InChIKeyWINOBGDCIKXACE-PCHBFVFFSA-N
XLogP3.77
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 11730059) is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CCNC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is WINOBGDCIKXACE-PCHBFVFFSA-N. The full InChI is InChI=1S/C26H43NO5/c1-6-17(4)26(31)32-23-13-16(3)12-19-9-8-18(5)22(25(19)23)11-10-20(28)14-21(29)15-24(30)27-7-2/h8-9,12,16-18,20-23,25,28-29H,6-7,10-11,13-15H2,1-5H3,(H,27,30)/t16-,17-,18-,20+,21+,22-,23-,25-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 449.63 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 11730059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).