[(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] 2,2-dimethylbutanoate

C27H45NO5 — CID 11070624

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] 2,2-dimethylbutanoate
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(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C27H45NO5/c1-7-27(5,6)26(32)33-23-14-17(3)13-19-10-9-18(4)22(25(19)23)12-11-20(29)15-21(30)16-24(31)28-8-2/h9-10,13,17-18,20-23,25,29-30H,7-8,11-12,14-16H2,1-6H3,(H,28,31)/t17-,18-,20+,21+,22-,23-,25-/m0/s1
InChIKeyYGAYCBJGJQTSGR-MLKWKJRISA-N
MW463.66 g/mol
LogP4.16
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] 2,2-dimethylbutanoate

[(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] 2,2-dimethylbutanoate (PubChem CID 11070624) has the molecular formula C27H45NO5 and a molecular weight of 463.66 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] 2,2-dimethylbutanoate.

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] 2,2-dimethylbutanoate
PubChem CID11070624
Molecular FormulaC27H45NO5
Molecular Weight463.66 g/mol
Exact Mass463.33
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] 2,2-dimethylbutanoate
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(C)(C)CC)C=C[C@@H]1C
InChIInChI=1S/C27H45NO5/c1-7-27(5,6)26(32)33-23-14-17(3)13-19-10-9-18(4)22(25(19)23)12-11-20(29)15-21(30)16-24(31)28-8-2/h9-10,13,17-18,20-23,25,29-30H,7-8,11-12,14-16H2,1-6H3,(H,28,31)/t17-,18-,20+,21+,22-,23-,25-/m0/s1
InChIKeyYGAYCBJGJQTSGR-MLKWKJRISA-N
XLogP4.16
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 54.16
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] 2,2-dimethylbutanoate 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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate (CID 11070624) 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] 2,2-dimethylbutanoate.
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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate 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(C)(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] 2,2-dimethylbutanoate?
The InChIKey is YGAYCBJGJQTSGR-MLKWKJRISA-N. The full InChI is InChI=1S/C27H45NO5/c1-7-27(5,6)26(32)33-23-14-17(3)13-19-10-9-18(4)22(25(19)23)12-11-20(29)15-21(30)16-24(31)28-8-2/h9-10,13,17-18,20-23,25,29-30H,7-8,11-12,14-16H2,1-6H3,(H,28,31)/t17-,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] 2,2-dimethylbutanoate?
[(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] 2,2-dimethylbutanoate has a molecular weight of 463.66 g/mol, XLogP of 4.16, 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] 2,2-dimethylbutanoate is sourced from PubChem (CID 11070624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).