(1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone

C22H31N4O14P — CID 135495796

IUPAC(1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone
SMILESCO[C@@H]1[C@H](O)[C@H]2COP(=O)(O)O[C@H]3[C@H](OC)[C@@H](O[C@@H]3CO)N3C(=O)NC(=O)[C@@]4(C)[C@@H]3[C@H]3N(C(=O)NC(=O)[C@]34C)[C@@H]1O2
InChIInChI=1S/C22H31N4O14P/c1-21-13-14-22(21,2)18(30)24-20(32)26(14)16-12(36-4)10(7(5-27)38-16)40-41(33,34)37-6-8-9(28)11(35-3)15(39-8)25(13)19(31)23-17(21)29/h7-16,27-28H,5-6H2,1-4H3,(H,33,34)(H,23,29,31)(H,24,30,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,21+,22-/m1/s1
InChIKeyVONSERPSEJAGRR-OGQGIHLWSA-N
MW606.48 g/mol
LogP-2.80
Rot. Bonds3

About (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone

(1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone (PubChem CID 135495796) has the molecular formula C22H31N4O14P and a molecular weight of 606.48 g/mol. Its IUPAC name is (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone.

Molecular Properties

Compound Name(1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone
PubChem CID135495796
Molecular FormulaC22H31N4O14P
Molecular Weight606.48 g/mol
Exact Mass606.16
IUPAC Name(1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone
SMILESCO[C@@H]1[C@H](O)[C@H]2COP(=O)(O)O[C@H]3[C@H](OC)[C@@H](O[C@@H]3CO)N3C(=O)NC(=O)[C@@]4(C)[C@@H]3[C@H]3N(C(=O)NC(=O)[C@]34C)[C@@H]1O2
InChIInChI=1S/C22H31N4O14P/c1-21-13-14-22(21,2)18(30)24-20(32)26(14)16-12(36-4)10(7(5-27)38-16)40-41(33,34)37-6-8-9(28)11(35-3)15(39-8)25(13)19(31)23-17(21)29/h7-16,27-28H,5-6H2,1-4H3,(H,33,34)(H,23,29,31)(H,24,30,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,21+,22-/m1/s1
InChIKeyVONSERPSEJAGRR-OGQGIHLWSA-N
XLogP-2.80
TPSA231.96 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.48
LogP ≤ 5-2.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone with MolForge

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Related Compounds

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CID 101036929
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CID 159288067

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone?
The IUPAC name of (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone (CID 135495796) is (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone.
What is the SMILES notation for (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone?
The canonical SMILES for (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone is CO[C@@H]1[C@H](O)[C@H]2COP(=O)(O)O[C@H]3[C@H](OC)[C@@H](O[C@@H]3CO)N3C(=O)NC(=O)[C@@]4(C)[C@@H]3[C@H]3N(C(=O)NC(=O)[C@]34C)[C@@H]1O2.
What is the InChIKey of (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone?
The InChIKey is VONSERPSEJAGRR-OGQGIHLWSA-N. The full InChI is InChI=1S/C22H31N4O14P/c1-21-13-14-22(21,2)18(30)24-20(32)26(14)16-12(36-4)10(7(5-27)38-16)40-41(33,34)37-6-8-9(28)11(35-3)15(39-8)25(13)19(31)23-17(21)29/h7-16,27-28H,5-6H2,1-4H3,(H,33,34)(H,23,29,31)(H,24,30,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,21+,22-/m1/s1.
What are the key properties of (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone?
(1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone has a molecular weight of 606.48 g/mol, XLogP of -2.80, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7S,8R,9R,14R,16R,17R,22R,23R,24R,26S)-19,23-dihydroxy-16-(hydroxymethyl)-24,26-dimethoxy-6,9-dimethyl-19-oxo-15,18,20,25-tetraoxa-2,4,11,13-tetraza-19λ5-phosphahexacyclo[20.2.1.114,17.02,7.06,9.08,13]hexacosane-3,5,10,12-tetrone is sourced from PubChem (CID 135495796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).