methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C40H52ClNO8 — CID 87602739

About methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride

methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 87602739) has the molecular formula C40H52ClNO8 and a molecular weight of 710.31 g/mol. Its IUPAC name is methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
• PubChem CID: 87602739
• Molecular Formula: C40H52ClNO8
• Molecular Weight: 710.31 g/mol
• Exact Mass: 709.34
• IUPAC Name: methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
• SMILES: CC(C)NCC(O)COc1cccc2ccccc12.COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13.Cl
• InChI: InChI=1S/C24H30O6.C16H21NO2.ClH/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17;1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h10,15-17,19H,4-9,11-12H2,1-3H3;3-9,12,14,17-18H,10-11H2,1-2H3;1H/t15-,16+,17-,19+,21+,22+,23-,24-;;/m1../s1
• InChIKey: OUJJWIYDHMCJMD-OLWXYPKVSA-N
• XLogP: 6.12
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.31
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride?

The IUPAC name of methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 87602739) is methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

What is the SMILES notation for methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride?

The canonical SMILES for methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride is CC(C)NCC(O)COc1cccc2ccccc12.COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13.Cl.

What is the InChIKey of methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride?

The InChIKey is OUJJWIYDHMCJMD-OLWXYPKVSA-N. The full InChI is InChI=1S/C24H30O6.C16H21NO2.ClH/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17;1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h10,15-17,19H,4-9,11-12H2,1-3H3;3-9,12,14,17-18H,10-11H2,1-2H3;1H/t15-,16+,17-,19+,21+,22+,23-,24-;;/m1../s1.

What are the key properties of methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride?

methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 710.31 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 87602739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).