(4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone

C36H25NO21 — CID 162869448

About (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone

(4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone (PubChem CID 162869448) has the molecular formula C36H25NO21 and a molecular weight of 807.58 g/mol. Its IUPAC name is (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone.

Molecular Properties

• Compound Name: (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone
• PubChem CID: 162869448
• Molecular Formula: C36H25NO21
• Molecular Weight: 807.58 g/mol
• Exact Mass: 807.09
• IUPAC Name: (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone
• SMILES: O=C1OC[C@H]2OC(=O)c3cc(O)c(O)c(O)c3[C@@H]3NC(=O)c4cc5c(c(O)c43)[C@H](OC5=O)[C@H](O)[C@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
• InChI: InChI=1S/C36H25NO21/c38-11-2-8-15(25(45)21(11)41)16-9(3-12(39)22(42)26(16)46)36(54)57-30-14(5-55-33(8)51)56-34(52)10-4-13(40)23(43)27(47)18(10)20-17-6(32(50)37-20)1-7-19(24(17)44)31(58-35(7)53)29(49)28(30)48/h1-4,14,20,28-31,38-49H,5H2,(H,37,50)/t14-,20-,28+,29-,30-,31+/m1/s1
• InChIKey: OSZURGQBTBMRMI-DWJZYDENSA-N
• XLogP: 0.11
• TPSA: 377.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.58
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone?

The IUPAC name of (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone (CID 162869448) is (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone.

What is the SMILES notation for (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone?

The canonical SMILES for (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone is O=C1OC[C@H]2OC(=O)c3cc(O)c(O)c(O)c3[C@@H]3NC(=O)c4cc5c(c(O)c43)[C@H](OC5=O)[C@H](O)[C@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O.

What is the InChIKey of (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone?

The InChIKey is OSZURGQBTBMRMI-DWJZYDENSA-N. The full InChI is InChI=1S/C36H25NO21/c38-11-2-8-15(25(45)21(11)41)16-9(3-12(39)22(42)26(16)46)36(54)57-30-14(5-55-33(8)51)56-34(52)10-4-13(40)23(43)27(47)18(10)20-17-6(32(50)37-20)1-7-19(24(17)44)31(58-35(7)53)29(49)28(30)48/h1-4,14,20,28-31,38-49H,5H2,(H,37,50)/t14-,20-,28+,29-,30-,31+/m1/s1.

What are the key properties of (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone?

(4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone has a molecular weight of 807.58 g/mol, XLogP of 0.11, 0 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,13R,31S,32S,33R,34S)-6,7,8,19,20,21,24,25,26,32,33,39-dodecahydroxy-12,15,30,35-tetraoxa-3-azaoctacyclo[35.3.1.04,40.05,10.013,31.017,22.023,28.034,38]hentetraconta-1(41),5,7,9,17,19,21,23,25,27,37,39-dodecaene-2,11,16,29,36-pentone is sourced from PubChem (CID 162869448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).