13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide

C52H77O4P — CID 66646525

IUPAC13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
SMILESCCCCCCCCc1ccc2c3c(cc(CCCCCCCC)c2c1)OP(=O)(O)Oc1cc(CCCCCCCC)c2cc(CCCCCCCC)ccc2c1-3
InChIInChI=1S/C52H77O4P/c1-5-9-13-17-21-25-29-41-33-35-45-47(37-41)43(31-27-23-19-15-11-7-3)39-49-51(45)52-46-36-34-42(30-26-22-18-14-10-6-2)38-48(46)44(32-28-24-20-16-12-8-4)40-50(52)56-57(53,54)55-49/h33-40H,5-32H2,1-4H3,(H,53,54)
InChIKeyLXJRHQFLZRKOIT-UHFFFAOYSA-N
MW797.16 g/mol
LogP17.14
Rot. Bonds28

About 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide

13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide (PubChem CID 66646525) has the molecular formula C52H77O4P and a molecular weight of 797.16 g/mol. Its IUPAC name is 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide.

Molecular Properties

Compound Name13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
PubChem CID66646525
Molecular FormulaC52H77O4P
Molecular Weight797.16 g/mol
Exact Mass796.56
IUPAC Name13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide
SMILESCCCCCCCCc1ccc2c3c(cc(CCCCCCCC)c2c1)OP(=O)(O)Oc1cc(CCCCCCCC)c2cc(CCCCCCCC)ccc2c1-3
InChIInChI=1S/C52H77O4P/c1-5-9-13-17-21-25-29-41-33-35-45-47(37-41)43(31-27-23-19-15-11-7-3)39-49-51(45)52-46-36-34-42(30-26-22-18-14-10-6-2)38-48(46)44(32-28-24-20-16-12-8-4)40-50(52)56-57(53,54)55-49/h33-40H,5-32H2,1-4H3,(H,53,54)
InChIKeyLXJRHQFLZRKOIT-UHFFFAOYSA-N
XLogP17.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.16
LogP ≤ 517.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide with MolForge

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Related Compounds

tris(6,20-dioctyl-13-oxido-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide);yttrium(3+)
CID 11981000
10,16-dihexyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 23110728
10,16-didecyl-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 23110740
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
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CID 139692308
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CID 91342077
4,11,15,22-tetraheptylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene
CID 132822294
4,11,15,22-tetrakis-decylhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene
CID 102435589
4,6-di(tridecyl)naphthalene-2-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide?
The IUPAC name of 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide (CID 66646525) is 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide.
What is the SMILES notation for 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide?
The canonical SMILES for 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide is CCCCCCCCc1ccc2c3c(cc(CCCCCCCC)c2c1)OP(=O)(O)Oc1cc(CCCCCCCC)c2cc(CCCCCCCC)ccc2c1-3.
What is the InChIKey of 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide?
The InChIKey is LXJRHQFLZRKOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77O4P/c1-5-9-13-17-21-25-29-41-33-35-45-47(37-41)43(31-27-23-19-15-11-7-3)39-49-51(45)52-46-36-34-42(30-26-22-18-14-10-6-2)38-48(46)44(32-28-24-20-16-12-8-4)40-50(52)56-57(53,54)55-49/h33-40H,5-32H2,1-4H3,(H,53,54).
What are the key properties of 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide?
13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide has a molecular weight of 797.16 g/mol, XLogP of 17.14, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-6,9,17,20-tetraoctyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene 13-oxide is sourced from PubChem (CID 66646525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).