[(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C29H45NO6 — CID 15057959

About [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 15057959) has the molecular formula C29H45NO6 and a molecular weight of 503.68 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• PubChem CID: 15057959
• Molecular Formula: C29H45NO6
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.32
• IUPAC Name: [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• SMILES: CCN(CC)C(=O)[C@@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1
• InChI: InChI=1S/C29H45NO6/c1-7-29(5,6)28(34)36-24-15-20(27(33)30(8-2)9-3)14-19-11-10-18(4)23(26(19)24)13-12-22-16-21(31)17-25(32)35-22/h10-11,14,18,20-24,26,31H,7-9,12-13,15-17H2,1-6H3/t18-,20+,21+,22+,23-,24-,26-/m0/s1
• InChIKey: BVTKMZVUUIIPKD-NHPDMGEHSA-N
• XLogP: 4.43
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The IUPAC name of [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 15057959) is [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCN(CC)C(=O)[C@@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]2[C@@H](OC(=O)C(C)(C)CC)C1.

What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The InChIKey is BVTKMZVUUIIPKD-NHPDMGEHSA-N. The full InChI is InChI=1S/C29H45NO6/c1-7-29(5,6)28(34)36-24-15-20(27(33)30(8-2)9-3)14-19-11-10-18(4)23(26(19)24)13-12-22-16-21(31)17-25(32)35-22/h10-11,14,18,20-24,26,31H,7-9,12-13,15-17H2,1-6H3/t18-,20+,21+,22+,23-,24-,26-/m0/s1.

What are the key properties of [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

[(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 503.68 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,7S,8S,8aR)-3-(diethylcarbamoyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 15057959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).