6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C33H29N5O11 — CID 44565958

About 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 44565958) has the molecular formula C33H29N5O11 and a molecular weight of 671.62 g/mol. Its IUPAC name is 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• PubChem CID: 44565958
• Molecular Formula: C33H29N5O11
• Molecular Weight: 671.62 g/mol
• Exact Mass: 671.19
• IUPAC Name: 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
• SMILES: O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(CO)n1
• InChI: InChI=1S/C33H29N5O11/c39-11-14-3-1-2-13(35-14)10-34-37-31(46)24-22-17-6-4-15(41)8-19(17)36-26(22)27-23(25(24)32(37)47)18-7-5-16(42)9-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33-34,36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1
• InChIKey: RTWGXFRLCDXCRX-OJSVXGLKSA-N
• XLogP: 0.26
• TPSA: 243.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.62
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The IUPAC name of 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 44565958) is 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

What is the SMILES notation for 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The canonical SMILES for 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is O=C1c2c(c3c4ccc(O)cc4n(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccc(CO)n1.

What is the InChIKey of 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

The InChIKey is RTWGXFRLCDXCRX-OJSVXGLKSA-N. The full InChI is InChI=1S/C33H29N5O11/c39-11-14-3-1-2-13(35-14)10-34-37-31(46)24-22-17-6-4-15(41)8-19(17)36-26(22)27-23(25(24)32(37)47)18-7-5-16(42)9-20(18)38(27)49-33-30(45)29(44)28(43)21(12-40)48-33/h1-9,21,28-30,33-34,36,39-45H,10-12H2/t21-,28-,29+,30-,33+/m1/s1.

What are the key properties of 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?

6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 671.62 g/mol, XLogP of 0.26, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-dihydroxy-13-[[6-(hydroxymethyl)-2-pyridinyl]methylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 44565958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).