13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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

C34H28N4O11 — CID 11621673

About 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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

13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 11621673) has the molecular formula C34H28N4O11 and a molecular weight of 668.62 g/mol. Its IUPAC name is 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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: 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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: 11621673
• Molecular Formula: C34H28N4O11
• Molecular Weight: 668.62 g/mol
• Exact Mass: 668.18
• IUPAC Name: 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H28N4O11/c39-11-22-29(42)30(43)31(44)34(49-22)37-19-9-15(41)3-5-17(19)24-26-25(23-16-4-2-14(40)8-18(16)36-27(23)28(24)37)32(45)38(33(26)46)35-10-13-1-6-20-21(7-13)48-12-47-20/h1-9,22,29-31,34-36,39-44H,10-12H2/t22-,29-,30+,31-,34-/m1/s1
• InChIKey: QMSXJDVQXMBDGG-NNEDPBLOSA-N
• XLogP: 1.84
• TPSA: 219.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.62
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 11621673) is 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc2c(c1)OCO2.

What is the InChIKey of 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 QMSXJDVQXMBDGG-NNEDPBLOSA-N. The full InChI is InChI=1S/C34H28N4O11/c39-11-22-29(42)30(43)31(44)34(49-22)37-19-9-15(41)3-5-17(19)24-26-25(23-16-4-2-14(40)8-18(16)36-27(23)28(24)37)32(45)38(33(26)46)35-10-13-1-6-20-21(7-13)48-12-47-20/h1-9,22,29-31,34-36,39-44H,10-12H2/t22-,29-,30+,31-,34-/m1/s1.

What are the key properties of 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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?

13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 668.62 g/mol, XLogP of 1.84, 5 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1,3-benzodioxol-5-ylmethylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-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 11621673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).