(16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid

C22H31N4O12PS — CID 123132900

IUPAC(16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid
SMILESCc1cc2c3c(c1C)C(C)(C)C[C@@H](S(=O)(=O)O)N3c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C22H31N4O12PS/c1-9-5-11-16-15(10(9)2)22(3,4)6-14(40(35,36)37)26(16)17-19(23-21(31)24-20(17)30)25(11)7-12(27)18(29)13(28)8-38-39(32,33)34/h5,12-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H,35,36,37)(H2,23,24,30,31)/t12-,13+,14+,18-/m0/s1
InChIKeyTZDQUUMSMXVHAK-LWGWVAHUSA-N
MW606.55 g/mol
LogP-0.64
Rot. Bonds8

About (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid

(16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid (PubChem CID 123132900) has the molecular formula C22H31N4O12PS and a molecular weight of 606.55 g/mol. Its IUPAC name is (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid.

Molecular Properties

Compound Name(16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid
PubChem CID123132900
Molecular FormulaC22H31N4O12PS
Molecular Weight606.55 g/mol
Exact Mass606.14
IUPAC Name(16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid
SMILESCc1cc2c3c(c1C)C(C)(C)C[C@@H](S(=O)(=O)O)N3c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIInChI=1S/C22H31N4O12PS/c1-9-5-11-16-15(10(9)2)22(3,4)6-14(40(35,36)37)26(16)17-19(23-21(31)24-20(17)30)25(11)7-12(27)18(29)13(28)8-38-39(32,33)34/h5,12-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H,35,36,37)(H2,23,24,30,31)/t12-,13+,14+,18-/m0/s1
InChIKeyTZDQUUMSMXVHAK-LWGWVAHUSA-N
XLogP-0.64
TPSA254.02 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 5-0.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid?
The IUPAC name of (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid (CID 123132900) is (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid.
What is the SMILES notation for (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid?
The canonical SMILES for (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid is Cc1cc2c3c(c1C)C(C)(C)C[C@@H](S(=O)(=O)O)N3c1c([nH]c(=O)[nH]c1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O.
What is the InChIKey of (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid?
The InChIKey is TZDQUUMSMXVHAK-LWGWVAHUSA-N. The full InChI is InChI=1S/C22H31N4O12PS/c1-9-5-11-16-15(10(9)2)22(3,4)6-14(40(35,36)37)26(16)17-19(23-21(31)24-20(17)30)25(11)7-12(27)18(29)13(28)8-38-39(32,33)34/h5,12-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H,35,36,37)(H2,23,24,30,31)/t12-,13+,14+,18-/m0/s1.
What are the key properties of (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid?
(16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid has a molecular weight of 606.55 g/mol, XLogP of -0.64, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-11,12,14,14-tetramethyl-3,5-dioxo-8-[(2S,3S,4R)-2,3,4-trihydroxy-5-phosphonooxypentyl]-1,4,6,8-tetrazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),9(17),10,12-tetraene-16-sulfonic acid is sourced from PubChem (CID 123132900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).