3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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

C32H27N5O8 — CID 71100753

IUPAC3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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
SMILESO=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)CC4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccnc1
InChIInChI=1S/C32H27N5O8/c38-13-23-21(41)10-22(42)32(45-23)36-20-9-16(40)4-6-18(20)25-27-26(24-17-5-3-15(39)8-19(17)35-28(24)29(25)36)30(43)37(31(27)44)34-12-14-2-1-7-33-11-14/h1-9,11,21-23,32,34-35,38-42H,10,12-13H2
InChIKeyZCAOCYLGZNOXTC-UHFFFAOYSA-N
MW609.60 g/mol
LogP2.54
Rot. Bonds5

About 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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

3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 71100753) has the molecular formula C32H27N5O8 and a molecular weight of 609.60 g/mol. Its IUPAC name is 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 Name3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 CID71100753
Molecular FormulaC32H27N5O8
Molecular Weight609.60 g/mol
Exact Mass609.19
IUPAC Name3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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
SMILESO=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)CC4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccnc1
InChIInChI=1S/C32H27N5O8/c38-13-23-21(41)10-22(42)32(45-23)36-20-9-16(40)4-6-18(20)25-27-26(24-17-5-3-15(39)8-19(17)35-28(24)29(25)36)30(43)37(31(27)44)34-12-14-2-1-7-33-11-14/h1-9,11,21-23,32,34-35,38-42H,10,12-13H2
InChIKeyZCAOCYLGZNOXTC-UHFFFAOYSA-N
XLogP2.54
TPSA193.40 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 52.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 71100753) is 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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(C4OC(CO)C(O)CC4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1cccnc1.
What is the InChIKey of 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 ZCAOCYLGZNOXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O8/c38-13-23-21(41)10-22(42)32(45-23)36-20-9-16(40)4-6-18(20)25-27-26(24-17-5-3-15(39)8-19(17)35-28(24)29(25)36)30(43)37(31(27)44)34-12-14-2-1-7-33-11-14/h1-9,11,21-23,32,34-35,38-42H,10,12-13H2.
What are the key properties of 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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?
3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 609.60 g/mol, XLogP of 2.54, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-6,20-dihydroxy-13-(pyridin-3-ylmethylamino)-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 71100753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).