(10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C27H43N3O5 — CID 155993125

About (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 155993125) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

• Compound Name: (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• PubChem CID: 155993125
• Molecular Formula: C27H43N3O5
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.32
• IUPAC Name: (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• SMILES: CN(C)CCC(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1
• InChI: InChI=1S/C27H43N3O5/c1-28(2)16-11-25(33)30-15-7-6-12-27(26(34)35-21-24(32)23(31)10-17-30)13-18-29(19-14-27)20-22-8-4-3-5-9-22/h3-5,8-9,23-24,31-32H,6-7,10-21H2,1-2H3/t23-,24+/m0/s1
• InChIKey: WSRGVCBWMOKGSP-BJKOFHAPSA-N
• XLogP: 1.89
• TPSA: 93.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The IUPAC name of (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 155993125) is (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

What is the SMILES notation for (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The canonical SMILES for (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is CN(C)CCC(=O)N1CCCCC2(CCN(Cc3ccccc3)CC2)C(=O)OC[C@@H](O)[C@@H](O)CC1.

What is the InChIKey of (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The InChIKey is WSRGVCBWMOKGSP-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-28(2)16-11-25(33)30-15-7-6-12-27(26(34)35-21-24(32)23(31)10-17-30)13-18-29(19-14-27)20-22-8-4-3-5-9-22/h3-5,8-9,23-24,31-32H,6-7,10-21H2,1-2H3/t23-,24+/m0/s1.

What are the key properties of (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

(10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 489.66 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S)-3-benzyl-14-[3-(dimethylamino)propanoyl]-10,11-dihydroxy-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 155993125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).