6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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

C35H33N5O10 — CID 58815335

IUPAC6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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
SMILESO=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CCCO)nc1
InChIInChI=1S/C35H33N5O10/c41-9-1-2-16-4-3-15(12-36-16)13-37-40-33(48)26-24-19-7-5-17(43)10-21(19)38-28(24)29-25(27(26)34(40)49)20-8-6-18(44)11-22(20)39(29)35-32(47)31(46)30(45)23(14-42)50-35/h3-8,10-12,23,30-32,35,37-38,41-47H,1-2,9,13-14H2
InChIKeyBBRUBORJYBKKBI-UHFFFAOYSA-N
MW683.67 g/mol
LogP1.43
Rot. Bonds8

About 6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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 58815335) has the molecular formula C35H33N5O10 and a molecular weight of 683.67 g/mol. Its IUPAC name is 6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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 Name6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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 CID58815335
Molecular FormulaC35H33N5O10
Molecular Weight683.67 g/mol
Exact Mass683.22
IUPAC Name6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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
SMILESO=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CCCO)nc1
InChIInChI=1S/C35H33N5O10/c41-9-1-2-16-4-3-15(12-36-16)13-37-40-33(48)26-24-19-7-5-17(43)10-21(19)38-28(24)29-25(27(26)34(40)49)20-8-6-18(44)11-22(20)39(29)35-32(47)31(46)30(45)23(14-42)50-35/h3-8,10-12,23,30-32,35,37-38,41-47H,1-2,9,13-14H2
InChIKeyBBRUBORJYBKKBI-UHFFFAOYSA-N
XLogP1.43
TPSA233.86 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.67
LogP ≤ 51.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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 58815335) is 6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NCc1ccc(CCCO)nc1.
What is the InChIKey of 6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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 BBRUBORJYBKKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O10/c41-9-1-2-16-4-3-15(12-36-16)13-37-40-33(48)26-24-19-7-5-17(43)10-21(19)38-28(24)29-25(27(26)34(40)49)20-8-6-18(44)11-22(20)39(29)35-32(47)31(46)30(45)23(14-42)50-35/h3-8,10-12,23,30-32,35,37-38,41-47H,1-2,9,13-14H2.
What are the key properties of 6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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 683.67 g/mol, XLogP of 1.43, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6,20-dihydroxy-13-[[6-(3-hydroxypropyl)-3-pyridinyl]methylamino]-3-[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 58815335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).