(1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone

C36H48ClN3O12 — CID 44559313

About (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone

(1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone (PubChem CID 44559313) has the molecular formula C36H48ClN3O12 and a molecular weight of 750.24 g/mol. Its IUPAC name is (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone.

Molecular Properties

• Compound Name: (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone
• PubChem CID: 44559313
• Molecular Formula: C36H48ClN3O12
• Molecular Weight: 750.24 g/mol
• Exact Mass: 749.29
• IUPAC Name: (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone
• SMILES: COc1cc2cc(c1Cl)N1CCC(C)(O)C(=O)NC(C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2OC
• InChI: InChI=1S/C36H48ClN3O12/c1-18-10-9-11-25(48-7)36(46)17-24(50-33(44)39-36)19(2)30-35(5,52-30)26-16-27(41)40(13-12-34(4,45)32(43)38-20(3)31(42)51-26)22-14-21(29(18)49-8)15-23(47-6)28(22)37/h9-11,14-15,19-20,24-26,29-30,45-46H,12-13,16-17H2,1-8H3,(H,38,43)(H,39,44)/b11-9+,18-10+/t19-,20?,24+,25-,26+,29?,30+,34?,35+,36+/m1/s1
• InChIKey: HJMFGZLTPOZCFX-YPLICZGMSA-N
• XLogP: 2.84
• TPSA: 194.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.24
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone?

The IUPAC name of (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone (CID 44559313) is (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone.

What is the SMILES notation for (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone?

The canonical SMILES for (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone is COc1cc2cc(c1Cl)N1CCC(C)(O)C(=O)NC(C)C(=O)O[C@@H](CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2OC.

What is the InChIKey of (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone?

The InChIKey is HJMFGZLTPOZCFX-YPLICZGMSA-N. The full InChI is InChI=1S/C36H48ClN3O12/c1-18-10-9-11-25(48-7)36(46)17-24(50-33(44)39-36)19(2)30-35(5,52-30)26-16-27(41)40(13-12-34(4,45)32(43)38-20(3)31(42)51-26)22-14-21(29(18)49-8)15-23(47-6)28(22)37/h9-11,14-15,19-20,24-26,29-30,45-46H,12-13,16-17H2,1-8H3,(H,38,43)(H,39,44)/b11-9+,18-10+/t19-,20?,24+,25-,26+,29?,30+,34?,35+,36+/m1/s1.

What are the key properties of (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone?

(1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone has a molecular weight of 750.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,5R,6S,10S,11R,12E,14E)-20-chloro-10,25-dihydroxy-11,16,19-trimethoxy-2,5,15,25,28-pentamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.16,10.117,21.02,4]tetratriaconta-12,14,17(33),18,20-pentaene-8,26,29,32-tetrone is sourced from PubChem (CID 44559313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).