(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione

C52H73N5O12 — CID 177145158

About (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione

(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione (PubChem CID 177145158) has the molecular formula C52H73N5O12 and a molecular weight of 960.18 g/mol. Its IUPAC name is (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione.

Molecular Properties

• Compound Name: (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione
• PubChem CID: 177145158
• Molecular Formula: C52H73N5O12
• Molecular Weight: 960.18 g/mol
• Exact Mass: 959.53
• IUPAC Name: (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N/C(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)[C@H](OC(O)N3CCOCC3)[C@@H]1C)[C@@H]2C
• InChI: InChI=1S/C52H73N5O12/c1-27(2)26-56-19-17-52(18-20-56)54-38-35-36-41(58)31(6)46-37(35)47(60)51(11,69-46)65-23-16-34(63-12)30(5)44(66-49(62)57-21-24-64-25-22-57)33(8)45-32(7)43(67-50(9,10)68-45)28(3)14-13-15-29(4)48(61)53-40(42(36)59)39(38)55-52/h13-16,23,27-28,30,32-34,43-45,49,54,58-59,62H,17-22,24-26H2,1-12H3/b14-13+,23-16+,29-15-,53-40-/t28-,30+,32+,33-,34-,43-,44+,45+,49?,51-/m0/s1
• InChIKey: OJQVSURIDRAJMB-NJGQISAUSA-N
• XLogP: 5.61
• TPSA: 202.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.18
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione?

The IUPAC name of (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione (CID 177145158) is (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione.

What is the SMILES notation for (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione?

The canonical SMILES for (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N/C(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)[C@H](OC(O)N3CCOCC3)[C@@H]1C)[C@@H]2C.

What is the InChIKey of (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione?

The InChIKey is OJQVSURIDRAJMB-NJGQISAUSA-N. The full InChI is InChI=1S/C52H73N5O12/c1-27(2)26-56-19-17-52(18-20-56)54-38-35-36-41(58)31(6)46-37(35)47(60)51(11,69-46)65-23-16-34(63-12)30(5)44(66-49(62)57-21-24-64-25-22-57)33(8)45-32(7)43(67-50(9,10)68-45)28(3)14-13-15-29(4)48(61)53-40(42(36)59)39(38)55-52/h13-16,23,27-28,30,32-34,43-45,49,54,58-59,62H,17-22,24-26H2,1-12H3/b14-13+,23-16+,29-15-,53-40-/t28-,30+,32+,33-,34-,43-,44+,45+,49?,51-/m0/s1.

What are the key properties of (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione?

(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione has a molecular weight of 960.18 g/mol, XLogP of 5.61, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-13-[hydroxy(morpholin-4-yl)methoxy]-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)spiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-6,25-dione is sourced from PubChem (CID 177145158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).