6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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

C32H28N4O10S — CID 10258816

About 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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

6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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 10258816) has the molecular formula C32H28N4O10S and a molecular weight of 660.66 g/mol. Its IUPAC name is 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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: 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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: 10258816
• Molecular Formula: C32H28N4O10S
• Molecular Weight: 660.66 g/mol
• Exact Mass: 660.15
• IUPAC Name: 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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)N1NCc1ccsc1CO
• InChI: InChI=1S/C32H28N4O10S/c37-10-19-27(41)28(42)29(43)32(46-19)35-18-8-14(40)2-4-16(18)22-24-23(21-15-3-1-13(39)7-17(15)34-25(21)26(22)35)30(44)36(31(24)45)33-9-12-5-6-47-20(12)11-38/h1-8,19,27-29,32-34,37-43H,9-11H2/t19-,27-,28+,29-,32-/m1/s1
• InChIKey: QRVZJOUQBLOEQM-HLRDVERTSA-N
• XLogP: 1.67
• TPSA: 220.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.66
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	9
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 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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 10258816) is 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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)N1NCc1ccsc1CO.

What is the InChIKey of 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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 QRVZJOUQBLOEQM-HLRDVERTSA-N. The full InChI is InChI=1S/C32H28N4O10S/c37-10-19-27(41)28(42)29(43)32(46-19)35-18-8-14(40)2-4-16(18)22-24-23(21-15-3-1-13(39)7-17(15)34-25(21)26(22)35)30(44)36(31(24)45)33-9-12-5-6-47-20(12)11-38/h1-8,19,27-29,32-34,37-43H,9-11H2/t19-,27-,28+,29-,32-/m1/s1.

What are the key properties of 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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?

6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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 660.66 g/mol, XLogP of 1.67, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20-dihydroxy-13-[[2-(hydroxymethyl)thiophen-3-yl]methylamino]-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 10258816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).