13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione

C29H28N4O10 — CID 100996642

About 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione

13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 100996642) has the molecular formula C29H28N4O10 and a molecular weight of 592.56 g/mol. Its IUPAC name is 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione
• PubChem CID: 100996642
• Molecular Formula: C29H28N4O10
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.18
• IUPAC Name: 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-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]c4ccccc4c23)C(=O)N1NC(CO)CO
• InChI: InChI=1S/C29H28N4O10/c34-8-11(9-35)31-33-27(41)20-18-13-3-1-2-4-15(13)30-22(18)23-19(21(20)28(33)42)14-6-5-12(37)7-16(14)32(23)29-26(40)25(39)24(38)17(10-36)43-29/h1-7,11,17,24-26,29-31,34-40H,8-10H2/t17-,24-,25+,26-,29-/m1/s1
• InChIKey: WBOZEGWXOQPRQA-NTKFZFFISA-N
• XLogP: -0.44
• TPSA: 220.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione?

The IUPAC name of 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione (CID 100996642) is 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione.

What is the SMILES notation for 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione?

The canonical SMILES for 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-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]c4ccccc4c23)C(=O)N1NC(CO)CO.

What is the InChIKey of 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione?

The InChIKey is WBOZEGWXOQPRQA-NTKFZFFISA-N. The full InChI is InChI=1S/C29H28N4O10/c34-8-11(9-35)31-33-27(41)20-18-13-3-1-2-4-15(13)30-22(18)23-19(21(20)28(33)42)14-6-5-12(37)7-16(14)32(23)29-26(40)25(39)24(38)17(10-36)43-29/h1-7,11,17,24-26,29-31,34-40H,8-10H2/t17-,24-,25+,26-,29-/m1/s1.

What are the key properties of 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione?

13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 592.56 g/mol, XLogP of -0.44, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1,3-dihydroxypropan-2-ylamino)-6-hydroxy-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),5,7,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 100996642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).