[(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate

C63H62N10O13S2 — CID 159829888

About [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate

[(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate (PubChem CID 159829888) has the molecular formula C63H62N10O13S2 and a molecular weight of 1231.38 g/mol. Its IUPAC name is [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate
• PubChem CID: 159829888
• Molecular Formula: C63H62N10O13S2
• Molecular Weight: 1231.38 g/mol
• Exact Mass: 1230.39
• IUPAC Name: [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@H](c2nc(-c3ccc(O)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.CC(=O)O[C@@H]1C[C@H](c2nc(-c3ccc(OCC4(C)COC4)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1
• InChI: InChI=1S/C34H35N5O7S.C29H27N5O6S/c1-21-5-11-27(12-6-21)47(42,43)38-14-13-28-32(38)35-16-30-31(24-7-9-25(10-8-24)45-20-34(4)18-44-19-34)36-33(39(28)30)29-15-26(46-23(3)41)17-37(29)22(2)40;1-17-4-10-23(11-5-17)41(38,39)33-13-12-24-28(33)30-15-26-27(20-6-8-21(37)9-7-20)31-29(34(24)26)25-14-22(40-19(3)36)16-32(25)18(2)35/h5-14,16,26,29H,15,17-20H2,1-4H3;4-13,15,22,25,37H,14,16H2,1-3H3/t26-,29-;22-,25-/m11/s1
• InChIKey: NNICYSOASZHSNO-ZLYGLDARSA-N
• XLogP: 8.36
• TPSA: 270.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.38
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?

The IUPAC name of [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate (CID 159829888) is [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?

The canonical SMILES for [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@H](c2nc(-c3ccc(O)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.CC(=O)O[C@@H]1C[C@H](c2nc(-c3ccc(OCC4(C)COC4)cc3)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.

What is the InChIKey of [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?

The InChIKey is NNICYSOASZHSNO-ZLYGLDARSA-N. The full InChI is InChI=1S/C34H35N5O7S.C29H27N5O6S/c1-21-5-11-27(12-6-21)47(42,43)38-14-13-28-32(38)35-16-30-31(24-7-9-25(10-8-24)45-20-34(4)18-44-19-34)36-33(39(28)30)29-15-26(46-23(3)41)17-37(29)22(2)40;1-17-4-10-23(11-5-17)41(38,39)33-13-12-24-28(33)30-15-26-27(20-6-8-21(37)9-7-20)31-29(34(24)26)25-14-22(40-19(3)36)16-32(25)18(2)35/h5-14,16,26,29H,15,17-20H2,1-4H3;4-13,15,22,25,37H,14,16H2,1-3H3/t26-,29-;22-,25-/m11/s1.

What are the key properties of [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate?

[(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate has a molecular weight of 1231.38 g/mol, XLogP of 8.36, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-acetyl-5-[10-(4-hydroxyphenyl)-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;[(3R,5R)-1-acetyl-5-[10-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 159829888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).