2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid

C68H86Cl2N4O14S2 — CID 158666409

About 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid

2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid (PubChem CID 158666409) has the molecular formula C68H86Cl2N4O14S2 and a molecular weight of 1318.49 g/mol. Its IUPAC name is 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid
• PubChem CID: 158666409
• Molecular Formula: C68H86Cl2N4O14S2
• Molecular Weight: 1318.49 g/mol
• Exact Mass: 1316.50
• IUPAC Name: 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid
• SMILES: C[C@@H]1[C@@H](C)CCC[C@@](O)(CC(=O)O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@](O)(CC(=O)O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/2C34H43ClN2O7S/c2*1-21-5-3-14-34(41,17-31(38)39)28-10-7-25(28)18-37-19-33(13-4-6-23-15-26(35)9-11-27(23)33)20-44-30-12-8-24(16-29(30)37)32(40)36-45(42,43)22(21)2/h2*8-9,11-12,15-16,21-22,25,28,41H,3-7,10,13-14,17-20H2,1-2H3,(H,36,40)(H,38,39)/t21-,22+,25-,28+,33-,34+;21-,22+,25-,28+,33-,34-/m00/s1
• InChIKey: IDKIAFFUGVJOAW-CNIUXCBCSA-N
• XLogP: 10.63
• TPSA: 266.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.49
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid?

The IUPAC name of 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid (CID 158666409) is 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid.

What is the SMILES notation for 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid?

The canonical SMILES for 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid is C[C@@H]1[C@@H](C)CCC[C@@](O)(CC(=O)O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@](O)(CC(=O)O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid?

The InChIKey is IDKIAFFUGVJOAW-CNIUXCBCSA-N. The full InChI is InChI=1S/2C34H43ClN2O7S/c2*1-21-5-3-14-34(41,17-31(38)39)28-10-7-25(28)18-37-19-33(13-4-6-23-15-26(35)9-11-27(23)33)20-44-30-12-8-24(16-29(30)37)32(40)36-45(42,43)22(21)2/h2*8-9,11-12,15-16,21-22,25,28,41H,3-7,10,13-14,17-20H2,1-2H3,(H,36,40)(H,38,39)/t21-,22+,25-,28+,33-,34+;21-,22+,25-,28+,33-,34-/m00/s1.

What are the key properties of 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid?

2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid has a molecular weight of 1318.49 g/mol, XLogP of 10.63, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid;2-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]acetic acid is sourced from PubChem (CID 158666409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).