(7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate

C18H35NO9P2 — CID 137397588

IUPAC(7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
SMILESCC(C)C1CC2(CCC(OP(=O)(O)O)CC2)N(O)C2(CCC(OP(=O)(O)O)CC2)C1
InChIInChI=1S/C18H35NO9P2/c1-13(2)14-11-17(7-3-15(4-8-17)27-29(21,22)23)19(20)18(12-14)9-5-16(6-10-18)28-30(24,25)26/h13-16,20H,3-12H2,1-2H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyNOLWVXREXGJBAH-UHFFFAOYSA-N
MW471.42 g/mol
LogP3.33
Rot. Bonds5

About (7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate

(7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate (PubChem CID 137397588) has the molecular formula C18H35NO9P2 and a molecular weight of 471.42 g/mol. Its IUPAC name is (7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
PubChem CID137397588
Molecular FormulaC18H35NO9P2
Molecular Weight471.42 g/mol
Exact Mass471.18
IUPAC Name(7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
SMILESCC(C)C1CC2(CCC(OP(=O)(O)O)CC2)N(O)C2(CCC(OP(=O)(O)O)CC2)C1
InChIInChI=1S/C18H35NO9P2/c1-13(2)14-11-17(7-3-15(4-8-17)27-29(21,22)23)19(20)18(12-14)9-5-16(6-10-18)28-30(24,25)26/h13-16,20H,3-12H2,1-2H3,(H2,21,22,23)(H2,24,25,26)
InChIKeyNOLWVXREXGJBAH-UHFFFAOYSA-N
XLogP3.33
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 53.33
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-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate?
The IUPAC name of (7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate (CID 137397588) is (7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate.
What is the SMILES notation for (7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate?
The canonical SMILES for (7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate is CC(C)C1CC2(CCC(OP(=O)(O)O)CC2)N(O)C2(CCC(OP(=O)(O)O)CC2)C1.
What is the InChIKey of (7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate?
The InChIKey is NOLWVXREXGJBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO9P2/c1-13(2)14-11-17(7-3-15(4-8-17)27-29(21,22)23)19(20)18(12-14)9-5-16(6-10-18)28-30(24,25)26/h13-16,20H,3-12H2,1-2H3,(H2,21,22,23)(H2,24,25,26).
What are the key properties of (7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate?
(7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate has a molecular weight of 471.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate is sourced from PubChem (CID 137397588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).