(2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one

C21H24N4O14P2 — CID 11354836

IUPAC(2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one
SMILESO=c1c2nc(-c3ccccc3)n3c2ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24N4O14P2/c26-13-10-6-35-40(31,32)39-41(33,34)36-7-11-14(27)16(29)21(38-11)25-17(9-4-2-1-3-5-9)23-12-18(25)22-8-24(19(12)30)20(37-10)15(13)28/h1-5,8,10-11,13-16,20-21,26-29H,6-7H2,(H,31,32)(H,33,34)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyPKWCZFAUUZBYKF-NNYOXOHSSA-N
MW618.39 g/mol
LogP-1.24
Rot. Bonds1

About (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one

(2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one (PubChem CID 11354836) has the molecular formula C21H24N4O14P2 and a molecular weight of 618.39 g/mol. Its IUPAC name is (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one.

Molecular Properties

Compound Name(2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one
PubChem CID11354836
Molecular FormulaC21H24N4O14P2
Molecular Weight618.39 g/mol
Exact Mass618.08
IUPAC Name(2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one
SMILESO=c1c2nc(-c3ccccc3)n3c2ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24N4O14P2/c26-13-10-6-35-40(31,32)39-41(33,34)36-7-11-14(27)16(29)21(38-11)25-17(9-4-2-1-3-5-9)23-12-18(25)22-8-24(19(12)30)20(37-10)15(13)28/h1-5,8,10-11,13-16,20-21,26-29H,6-7H2,(H,31,32)(H,33,34)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyPKWCZFAUUZBYKF-NNYOXOHSSA-N
XLogP-1.24
TPSA254.38 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.39
LogP ≤ 5-1.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one?
The IUPAC name of (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one (CID 11354836) is (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one.
What is the SMILES notation for (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one?
The canonical SMILES for (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one is O=c1c2nc(-c3ccccc3)n3c2ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one?
The InChIKey is PKWCZFAUUZBYKF-NNYOXOHSSA-N. The full InChI is InChI=1S/C21H24N4O14P2/c26-13-10-6-35-40(31,32)39-41(33,34)36-7-11-14(27)16(29)21(38-11)25-17(9-4-2-1-3-5-9)23-12-18(25)22-8-24(19(12)30)20(37-10)15(13)28/h1-5,8,10-11,13-16,20-21,26-29H,6-7H2,(H,31,32)(H,33,34)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one?
(2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one has a molecular weight of 618.39 g/mol, XLogP of -1.24, 1 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,13R,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-8,10-dioxo-18-phenyl-7,9,11,25,26-pentaoxa-1,17,19,22-tetraza-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-18,20,22-trien-24-one is sourced from PubChem (CID 11354836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).