(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione

C25H17N3O5 — CID 162970354

IUPAC(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1O[C@@H]3C[C@H](O)[C@H]1O
InChIInChI=1S/C25H17N3O5/c29-14-9-15-27-12-7-3-1-5-10(12)16-18-19(24(32)26-23(18)31)17-11-6-2-4-8-13(11)28(21(17)20(16)27)25(33-15)22(14)30/h1-8,14-15,22,25,29-30H,9H2,(H,26,31,32)/t14-,15+,22+,25-/m0/s1
InChIKeyBBQNBDLDLWPSAP-JQBKGYKRSA-N
MW439.43 g/mol
LogP2.94
Rot. Bonds

About (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione

(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione (PubChem CID 162970354) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione.

Molecular Properties

Compound Name(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
PubChem CID162970354
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
SMILESO=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1O[C@@H]3C[C@H](O)[C@H]1O
InChIInChI=1S/C25H17N3O5/c29-14-9-15-27-12-7-3-1-5-10(12)16-18-19(24(32)26-23(18)31)17-11-6-2-4-8-13(11)28(21(17)20(16)27)25(33-15)22(14)30/h1-8,14-15,22,25,29-30H,9H2,(H,26,31,32)/t14-,15+,22+,25-/m0/s1
InChIKeyBBQNBDLDLWPSAP-JQBKGYKRSA-N
XLogP2.94
TPSA105.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione with MolForge

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Related Compounds

3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 11351560
3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 139953974
3-[(4S)-4-hydroxycyclopent-2-en-1-yl]-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 67561781
(17R)-16-azido-17-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
CID 58901521
(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
CID 156582017
3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 10323743
23-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[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 22244079
3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 74941433
(2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
CID 157218346
(2S,3R,4R,6R)-2,3-dimethyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
CID 89472377
28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
CID 148731242
4-[[(3R,4R,6R)-3-hydroxy-2-methyl-16,18-dioxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]oxy]-4-oxobutanoic acid
CID 155815173

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
The IUPAC name of (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione (CID 162970354) is (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione.
What is the SMILES notation for (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
The canonical SMILES for (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione is O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1O[C@@H]3C[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
The InChIKey is BBQNBDLDLWPSAP-JQBKGYKRSA-N. The full InChI is InChI=1S/C25H17N3O5/c29-14-9-15-27-12-7-3-1-5-10(12)16-18-19(24(32)26-23(18)31)17-11-6-2-4-8-13(11)28(21(17)20(16)27)25(33-15)22(14)30/h1-8,14-15,22,25,29-30H,9H2,(H,26,31,32)/t14-,15+,22+,25-/m0/s1.
What are the key properties of (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione?
(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione has a molecular weight of 439.43 g/mol, XLogP of 2.94, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione is sourced from PubChem (CID 162970354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).