2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid

C66H86Cl2N4O12 — CID 159913670

About 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid

2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid (PubChem CID 159913670) has the molecular formula C66H86Cl2N4O12 and a molecular weight of 1198.34 g/mol. Its IUPAC name is 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid
• PubChem CID: 159913670
• Molecular Formula: C66H86Cl2N4O12
• Molecular Weight: 1198.34 g/mol
• Exact Mass: 1196.56
• IUPAC Name: 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid
• SMILES: CN1CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(COCC(=O)O)CC1=O.CN1CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(COCC(=O)O)CC1=O
• InChI: InChI=1S/2C33H43ClN2O6/c2*1-35-15-6-4-2-3-5-7-16-36-21-32(14-8-9-24-17-26(34)11-12-27(24)32)22-42-29-13-10-25(18-28(29)36)33(40,19-30(35)37)23-41-20-31(38)39/h2*10-13,17-18,40H,2-9,14-16,19-23H2,1H3,(H,38,39)/t32-,33+;32-,33-/m00/s1
• InChIKey: NXMQBSLKTBHENI-CGBXGIBHSA-N
• XLogP: 10.61
• TPSA: 199.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.34
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid?

The IUPAC name of 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid (CID 159913670) is 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid?

The canonical SMILES for 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid is CN1CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(COCC(=O)O)CC1=O.CN1CCCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(COCC(=O)O)CC1=O.

What is the InChIKey of 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid?

The InChIKey is NXMQBSLKTBHENI-CGBXGIBHSA-N. The full InChI is InChI=1S/2C33H43ClN2O6/c2*1-35-15-6-4-2-3-5-7-16-36-21-32(14-8-9-24-17-26(34)11-12-27(24)32)22-42-29-13-10-25(18-28(29)36)33(40,19-30(35)37)23-41-20-31(38)39/h2*10-13,17-18,40H,2-9,14-16,19-23H2,1H3,(H,38,39)/t32-,33+;32-,33-/m00/s1.

What are the key properties of 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid?

2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid has a molecular weight of 1198.34 g/mol, XLogP of 10.61, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(13R,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid;2-[[(13S,20S)-7'-chloro-13-hydroxy-10-methyl-11-oxospiro[18-oxa-1,10-diazatricyclo[12.7.2.017,22]tricosa-14(23),15,17(22)-triene-20,4'-2,3-dihydro-1H-naphthalene]-13-yl]methoxy]acetic acid is sourced from PubChem (CID 159913670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).