5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

C55H75O20P5 — CID 102025776

IUPAC5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
SMILESCCOP(=O)(OCC)c1cc2c(O)c(c1)Cc1cc(P(=O)(OCC)OCC)cc(c1O)Cc1cc(P(=O)(OCC)OCC)cc(c1O)Cc1cc(P(=O)(OCC)OCC)cc(c1O)Cc1cc(P(=O)(OCC)OCC)cc(c1O)C2
InChIInChI=1S/C55H75O20P5/c1-11-66-76(61,67-12-2)46-26-36-21-38-28-47(77(62,68-13-3)69-14-4)30-40(52(38)57)23-42-32-49(79(64,72-17-7)73-18-8)34-44(54(42)59)25-45-35-50(80(65,74-19-9)75-20-10)33-43(55(45)60)24-41-31-48(78(63,70-15-5)71-16-6)29-39(53(41)58)22-37(27-46)51(36)56/h26-35,56-60H,11-25H2,1-10H3
InChIKeyJTJBQVOMCYQPCD-UHFFFAOYSA-N
MW1211.05 g/mol
LogP10.94
Rot. Bonds25

About 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol

5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol (PubChem CID 102025776) has the molecular formula C55H75O20P5 and a molecular weight of 1211.05 g/mol. Its IUPAC name is 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol.

Molecular Properties

Compound Name5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
PubChem CID102025776
Molecular FormulaC55H75O20P5
Molecular Weight1211.05 g/mol
Exact Mass1210.35
IUPAC Name5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
SMILESCCOP(=O)(OCC)c1cc2c(O)c(c1)Cc1cc(P(=O)(OCC)OCC)cc(c1O)Cc1cc(P(=O)(OCC)OCC)cc(c1O)Cc1cc(P(=O)(OCC)OCC)cc(c1O)Cc1cc(P(=O)(OCC)OCC)cc(c1O)C2
InChIInChI=1S/C55H75O20P5/c1-11-66-76(61,67-12-2)46-26-36-21-38-28-47(77(62,68-13-3)69-14-4)30-40(52(38)57)23-42-32-49(79(64,72-17-7)73-18-8)34-44(54(42)59)25-45-35-50(80(65,74-19-9)75-20-10)33-43(55(45)60)24-41-31-48(78(63,70-15-5)71-16-6)29-39(53(41)58)22-37(27-46)51(36)56/h26-35,56-60H,11-25H2,1-10H3
InChIKeyJTJBQVOMCYQPCD-UHFFFAOYSA-N
XLogP10.94
TPSA278.80 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.05
LogP ≤ 510.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol with MolForge

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Related Compounds

2-tert-butyl-4-diethoxyphosphoryl-6-methylphenol
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2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol
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CID 10492986
(11,23-dibromo-27-diethoxyphosphoryloxy-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl) diethyl phosphate
CID 102123835
4-diethoxyphosphoryl-1,2-dimethylbenzene
CID 10966692
2-diethoxyphosphoryl-3,5-di(propan-2-yl)benzene-1,4-diol
CID 4114584
5-diethoxyphosphoryl-1,2,3-tripropoxybenzene
CID 100944077
CID 11461408
CID 11461408
[25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid
CID 14295338
1-diethoxyphosphoryl-3-iodobenzene
CID 18374549
tris(4-diethoxyphosphorylphenyl)phosphane
CID 10675951
2-(4-diethoxyphosphorylphenyl)acetic acid
CID 87462218

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The IUPAC name of 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol (CID 102025776) is 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol.
What is the SMILES notation for 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The canonical SMILES for 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol is CCOP(=O)(OCC)c1cc2c(O)c(c1)Cc1cc(P(=O)(OCC)OCC)cc(c1O)Cc1cc(P(=O)(OCC)OCC)cc(c1O)Cc1cc(P(=O)(OCC)OCC)cc(c1O)Cc1cc(P(=O)(OCC)OCC)cc(c1O)C2.
What is the InChIKey of 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
The InChIKey is JTJBQVOMCYQPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H75O20P5/c1-11-66-76(61,67-12-2)46-26-36-21-38-28-47(77(62,68-13-3)69-14-4)30-40(52(38)57)23-42-32-49(79(64,72-17-7)73-18-8)34-44(54(42)59)25-45-35-50(80(65,74-19-9)75-20-10)33-43(55(45)60)24-41-31-48(78(63,70-15-5)71-16-6)29-39(53(41)58)22-37(27-46)51(36)56/h26-35,56-60H,11-25H2,1-10H3.
What are the key properties of 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol?
5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol has a molecular weight of 1211.05 g/mol, XLogP of 10.94, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23,29-pentakis(diethoxyphosphoryl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol is sourced from PubChem (CID 102025776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).