13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol

C29H32N4O11 — CID 11570801

About 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol

13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol (PubChem CID 11570801) has the molecular formula C29H32N4O11 and a molecular weight of 612.59 g/mol. Its IUPAC name is 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol.

Molecular Properties

• Compound Name: 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol
• PubChem CID: 11570801
• Molecular Formula: C29H32N4O11
• Molecular Weight: 612.59 g/mol
• Exact Mass: 612.21
• IUPAC Name: 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol
• SMILES: OCC(CO)NN1C(O)c2c(c3c4ccc(O)cc4n(C4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C1O
• InChI: InChI=1S/C29H32N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-31,34-43H,7-9H2/t17-,24-,25-,26-,27?,28?,29?/m1/s1
• InChIKey: NBPCUNOCDUECKM-AUEROPIASA-N
• XLogP: -1.03
• TPSA: 247.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.59
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol?

The IUPAC name of 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol (CID 11570801) is 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol.

What is the SMILES notation for 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol?

The canonical SMILES for 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol is OCC(CO)NN1C(O)c2c(c3c4ccc(O)cc4n(C4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C1O.

What is the InChIKey of 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol?

The InChIKey is NBPCUNOCDUECKM-AUEROPIASA-N. The full InChI is InChI=1S/C29H32N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-31,34-43H,7-9H2/t17-,24-,25-,26-,27?,28?,29?/m1/s1.

What are the key properties of 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol?

13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol has a molecular weight of 612.59 g/mol, XLogP of -1.03, 6 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1,3-dihydroxypropan-2-ylamino)-3-[(3R,4R,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-6,12,14,20-tetrol is sourced from PubChem (CID 11570801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).