(10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione

C₁₁₉H₁₅₆N₂₀O₁₆ — CID 158058999

About (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione

(10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione (PubChem CID 158058999) has the molecular formula C₁₁₉H₁₅₆N₂₀O₁₆ and a molecular weight of 2122.68 g/mol. Its IUPAC name is (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione.

Molecular Properties

• Compound Name: (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione
• PubChem CID: 158058999
• Molecular Formula: C₁₁₉H₁₅₆N₂₀O₁₆
• Molecular Weight: 2122.68 g/mol
• Exact Mass: 2121.20
• IUPAC Name: (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione
• SMILES: C=C1CCc2ccc(cc2)-c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1.C=C1CCc2ccc(cn2)-c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1.C=C1CCc2ccc(nc2)-c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1.C=C1CCn2cc(cn2)-c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1
• InChI: InChI=1S/C31H40N4O4.2C30H39N5O4.C28H38N6O4/c1-19(2)28-29(36)33-21(4)30(37)35-17-7-10-27(34-35)31(38)39-22(5)25-8-6-9-26(18-25)24-15-13-23(14-16-24)12-11-20(3)32-28;1-18(2)27-28(36)33-20(4)29(37)35-15-7-10-26(34-35)30(38)39-21(5)22-8-6-9-23(16-22)24-12-14-25(31-17-24)13-11-19(3)32-27;1-18(2)27-28(36)33-20(4)29(37)35-15-7-10-26(34-35)30(38)39-21(5)23-8-6-9-24(16-23)25-14-13-22(17-31-25)12-11-19(3)32-27;1-17(2)25-26(35)31-19(4)27(36)34-12-7-10-24(32-34)28(37)38-20(5)21-8-6-9-22(14-21)23-15-29-33(16-23)13-11-18(3)30-25/h6,8-9,13-16,18-19,21-22,27-28,32,34H,3,7,10-12,17H2,1-2,4-5H3,(H,33,36);6,8-9,12,14,16-18,20-21,26-27,32,34H,3,7,10-11,13,15H2,1-2,4-5H3,(H,33,36);6,8-9,13-14,16-18,20-21,26-27,32,34H,3,7,10-12,15H2,1-2,4-5H3,(H,33,36);6,8-9,14-17,19-20,24-25,30,32H,3,7,10-13H2,1-2,4-5H3,(H,31,35)/t21-,22+,27-,28-;2*20-,21+,26-,27-;19-,20+,24-,25-/m0000/s1
• InChIKey: FKKLCIWTKJHZRH-JYFMGAAXSA-N
• XLogP: 13.57
• TPSA: 442.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.68
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione?

The IUPAC name of (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione (CID 158058999) is (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione.

What is the SMILES notation for (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione?

The canonical SMILES for (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione is C=C1CCc2ccc(cc2)-c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1.C=C1CCc2ccc(cn2)-c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1.C=C1CCc2ccc(nc2)-c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1.C=C1CCn2cc(cn2)-c2cccc(c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N1.

What is the InChIKey of (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione?

The InChIKey is FKKLCIWTKJHZRH-JYFMGAAXSA-N. The full InChI is InChI=1S/C31H40N4O4.2C30H39N5O4.C28H38N6O4/c1-19(2)28-29(36)33-21(4)30(37)35-17-7-10-27(34-35)31(38)39-22(5)25-8-6-9-26(18-25)24-15-13-23(14-16-24)12-11-20(3)32-28;1-18(2)27-28(36)33-20(4)29(37)35-15-7-10-26(34-35)30(38)39-21(5)22-8-6-9-23(16-22)24-12-14-25(31-17-24)13-11-19(3)32-27;1-18(2)27-28(36)33-20(4)29(37)35-15-7-10-26(34-35)30(38)39-21(5)23-8-6-9-24(16-23)25-14-13-22(17-31-25)12-11-19(3)32-27;1-17(2)25-26(35)31-19(4)27(36)34-12-7-10-24(32-34)28(37)38-20(5)21-8-6-9-22(14-21)23-15-29-33(16-23)13-11-18(3)30-25/h6,8-9,13-16,18-19,21-22,27-28,32,34H,3,7,10-12,17H2,1-2,4-5H3,(H,33,36);6,8-9,12,14,16-18,20-21,26-27,32,34H,3,7,10-11,13,15H2,1-2,4-5H3,(H,33,36);6,8-9,13-14,16-18,20-21,26-27,32,34H,3,7,10-12,15H2,1-2,4-5H3,(H,33,36);6,8-9,14-17,19-20,24-25,30,32H,3,7,10-13H2,1-2,4-5H3,(H,31,35)/t21-,22+,27-,28-;2*20-,21+,26-,27-;19-,20+,24-,25-/m0000/s1.

What are the key properties of (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione?

(10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione has a molecular weight of 2122.68 g/mol, XLogP of 13.57, 4 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S,19S,22R)-13,22-dimethyl-8-methylidene-10-propan-2-yl-21-oxa-4,5,9,12,15,28-hexazatetracyclo[21.3.1.12,5.115,19]nonacosa-1(27),2(29),3,23,25-pentaene-11,14,20-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,25,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,26,29-pentazatetracyclo[22.2.2.12,6.110,14]triaconta-1(26),2(30),3,5,24,27-hexaene-9,15,18-trione;(7R,10S,16S,19S)-7,16-dimethyl-21-methylidene-19-propan-2-yl-8-oxa-14,17,20,29-tetrazatetracyclo[22.2.2.12,6.110,14]triaconta-1(27),2(30),3,5,24(28),25-hexaene-9,15,18-trione is sourced from PubChem (CID 158058999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158058999 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.