[3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate

C30H47N5O9P2 — CID 159844531

IUPAC[3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate
SMILES[C-]#[N+]CCOP(=O)(OCC[N+]#[C-])OC1CCC2(CC1)CC(C(C)C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2O
InChIInChI=1S/C30H47N5O9P2/c1-25(2)26-23-29(11-7-27(8-12-29)43-45(37,39-19-5-15-31)40-20-6-16-32)35(36)30(24-26)13-9-28(10-14-30)44-46(38,41-21-17-33-3)42-22-18-34-4/h25-28,36H,5-14,17-24H2,1-2H3
InChIKeyXWFNYSHXAWGSQT-UHFFFAOYSA-N
MW683.68 g/mol
LogP7.09
Rot. Bonds17

About [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate

[3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate (PubChem CID 159844531) has the molecular formula C30H47N5O9P2 and a molecular weight of 683.68 g/mol. Its IUPAC name is [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate.

Molecular Properties

Compound Name[3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate
PubChem CID159844531
Molecular FormulaC30H47N5O9P2
Molecular Weight683.68 g/mol
Exact Mass683.28
IUPAC Name[3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate
SMILES[C-]#[N+]CCOP(=O)(OCC[N+]#[C-])OC1CCC2(CC1)CC(C(C)C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2O
InChIInChI=1S/C30H47N5O9P2/c1-25(2)26-23-29(11-7-27(8-12-29)43-45(37,39-19-5-15-31)40-20-6-16-32)35(36)30(24-26)13-9-28(10-14-30)44-46(38,41-21-17-33-3)42-22-18-34-4/h25-28,36H,5-14,17-24H2,1-2H3
InChIKeyXWFNYSHXAWGSQT-UHFFFAOYSA-N
XLogP7.09
TPSA169.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate with MolForge

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Related Compounds

[15-Amino-11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
CID 137397206
[11-[Bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
CID 137397207
(7-Hydroxy-15-methyl-11-phosphonooxy-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
CID 137397579
(7-Hydroxy-11-phosphonooxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl) dihydrogen phosphate
CID 137397588
[11-[Bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
CID 137401394
Bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate
CID 146281479
[3-[2-Cyanoethoxy(2-cyanoethoxymethyl)phosphoryl]oxy-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-cyanoethyl) phosphate
CID 146600159
CID 153492136
CID 153492136
[[7-Hydroxy-3-[methoxy(methyl)phosphoryl]oxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl]oxy-methoxyphosphoryl]methanol
CID 159844530
[7-Hydroxy-3-[hydroxymethyl(methoxy)phosphoryl]oxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] dimethyl phosphate
CID 160060822
2-Cyanoethyl [7-hydroxy-3-[2-isocyanoethoxy(2-isocyanoethoxymethyl)phosphoryl]oxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] propyl phosphate
CID 160060823
[11-[Bis(2-isocyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] 2-cyanoethyl propyl phosphate
CID 167535227

Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate?
The IUPAC name of [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate (CID 159844531) is [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate.
What is the SMILES notation for [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate?
The canonical SMILES for [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate is [C-]#[N+]CCOP(=O)(OCC[N+]#[C-])OC1CCC2(CC1)CC(C(C)C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2O.
What is the InChIKey of [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate?
The InChIKey is XWFNYSHXAWGSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O9P2/c1-25(2)26-23-29(11-7-27(8-12-29)43-45(37,39-19-5-15-31)40-20-6-16-32)35(36)30(24-26)13-9-28(10-14-30)44-46(38,41-21-17-33-3)42-22-18-34-4/h25-28,36H,5-14,17-24H2,1-2H3.
What are the key properties of [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate?
[3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate has a molecular weight of 683.68 g/mol, XLogP of 7.09, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-11-yl] bis(2-isocyanoethyl) phosphate is sourced from PubChem (CID 159844531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).