[5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea

C27H23N5O10 — CID 100961778

About [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea

[5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea (PubChem CID 100961778) has the molecular formula C27H23N5O10 and a molecular weight of 577.51 g/mol. Its IUPAC name is [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea.

Molecular Properties

• Compound Name: [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea
• PubChem CID: 100961778
• Molecular Formula: C27H23N5O10
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.14
• IUPAC Name: [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea
• SMILES: NC(=O)NN1C(=O)c2c(c3c4cccc(O)c4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4c(O)cccc4c23)C1=O
• InChI: InChI=1S/C27H23N5O10/c28-27(41)30-32-24(39)15-13-8-3-1-5-10(34)17(8)29-18(13)20-14(16(15)25(32)40)9-4-2-6-11(35)19(9)31(20)26-23(38)22(37)21(36)12(7-33)42-26/h1-6,12,21-23,26,29,33-38H,7H2,(H3,28,30,41)/t12-,21-,22+,23-,26-/m1/s1
• InChIKey: MKSGZSLDKHJTBC-RJZBGXQMSA-N
• XLogP: -0.01
• TPSA: 243.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea?

The IUPAC name of [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea (CID 100961778) is [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea.

What is the SMILES notation for [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea?

The canonical SMILES for [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea is NC(=O)NN1C(=O)c2c(c3c4cccc(O)c4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4c(O)cccc4c23)C1=O.

What is the InChIKey of [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea?

The InChIKey is MKSGZSLDKHJTBC-RJZBGXQMSA-N. The full InChI is InChI=1S/C27H23N5O10/c28-27(41)30-32-24(39)15-13-8-3-1-5-10(34)17(8)29-18(13)20-14(16(15)25(32)40)9-4-2-6-11(35)19(9)31(20)26-23(38)22(37)21(36)12(7-33)42-26/h1-6,12,21-23,26,29,33-38H,7H2,(H3,28,30,41)/t12-,21-,22+,23-,26-/m1/s1.

What are the key properties of [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea?

[5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea has a molecular weight of 577.51 g/mol, XLogP of -0.01, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5,21-dihydroxy-12,14-dioxo-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-nonaen-13-yl]urea is sourced from PubChem (CID 100961778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).