(7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate

C16H31NO9P2 — CID 137397579

IUPAC(7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
SMILESCC1CC2(CCC(OP(=O)(O)O)CC2)N(O)C2(CCC(OP(=O)(O)O)CC2)C1
InChIInChI=1S/C16H31NO9P2/c1-12-10-15(6-2-13(3-7-15)25-27(19,20)21)17(18)16(11-12)8-4-14(5-9-16)26-28(22,23)24/h12-14,18H,2-11H2,1H3,(H2,19,20,21)(H2,22,23,24)
InChIKeyYRTDSAOURXYVQX-UHFFFAOYSA-N
MW443.37 g/mol
LogP2.69
Rot. Bonds4

About (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate

(7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate (PubChem CID 137397579) has the molecular formula C16H31NO9P2 and a molecular weight of 443.37 g/mol. Its IUPAC name is (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
PubChem CID137397579
Molecular FormulaC16H31NO9P2
Molecular Weight443.37 g/mol
Exact Mass443.15
IUPAC Name(7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
SMILESCC1CC2(CCC(OP(=O)(O)O)CC2)N(O)C2(CCC(OP(=O)(O)O)CC2)C1
InChIInChI=1S/C16H31NO9P2/c1-12-10-15(6-2-13(3-7-15)25-27(19,20)21)17(18)16(11-12)8-4-14(5-9-16)26-28(22,23)24/h12-14,18H,2-11H2,1H3,(H2,19,20,21)(H2,22,23,24)
InChIKeyYRTDSAOURXYVQX-UHFFFAOYSA-N
XLogP2.69
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate?
The IUPAC name of (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate (CID 137397579) is (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate.
What is the SMILES notation for (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate?
The canonical SMILES for (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate is CC1CC2(CCC(OP(=O)(O)O)CC2)N(O)C2(CCC(OP(=O)(O)O)CC2)C1.
What is the InChIKey of (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate?
The InChIKey is YRTDSAOURXYVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO9P2/c1-12-10-15(6-2-13(3-7-15)25-27(19,20)21)17(18)16(11-12)8-4-14(5-9-16)26-28(22,23)24/h12-14,18H,2-11H2,1H3,(H2,19,20,21)(H2,22,23,24).
What are the key properties of (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate?
(7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate has a molecular weight of 443.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate is sourced from PubChem (CID 137397579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).