(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide

C59H70O14P2 — CID 155936926

IUPAC(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide
SMILESC[C@H]1COc2ccccc2P(=O)(c2ccc(OCCCOc3ccc(P4(=O)c5ccccc5OC[C@H](C)OCCOCCO[C@@H](C)COc5ccccc54)cc3)cc2)c2ccccc2OC[C@H](C)OCCOCCO1
InChIInChI=1S/C59H70O14P2/c1-44-40-70-52-14-5-9-18-56(52)74(60,57-19-10-6-15-53(57)71-41-45(2)65-37-33-62-32-36-64-44)50-26-22-48(23-27-50)68-30-13-31-69-49-24-28-51(29-25-49)75(61)58-20-11-7-16-54(58)72-42-46(3)66-38-34-63-35-39-67-47(4)43-73-55-17-8-12-21-59(55)75/h5-12,14-29,44-47H,13,30-43H2,1-4H3/t44-,45-,46-,47-/m0/s1
InChIKeyRNRUWNKMIWTVCV-GBGBWPTHSA-N
MW1065.14 g/mol
LogP8.01
Rot. Bonds8

About (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide

(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide (PubChem CID 155936926) has the molecular formula C59H70O14P2 and a molecular weight of 1065.14 g/mol. Its IUPAC name is (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide.

Molecular Properties

Compound Name(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide
PubChem CID155936926
Molecular FormulaC59H70O14P2
Molecular Weight1065.14 g/mol
Exact Mass1064.42
IUPAC Name(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide
SMILESC[C@H]1COc2ccccc2P(=O)(c2ccc(OCCCOc3ccc(P4(=O)c5ccccc5OC[C@H](C)OCCOCCO[C@@H](C)COc5ccccc54)cc3)cc2)c2ccccc2OC[C@H](C)OCCOCCO1
InChIInChI=1S/C59H70O14P2/c1-44-40-70-52-14-5-9-18-56(52)74(60,57-19-10-6-15-53(57)71-41-45(2)65-37-33-62-32-36-64-44)50-26-22-48(23-27-50)68-30-13-31-69-49-24-28-51(29-25-49)75(61)58-20-11-7-16-54(58)72-42-46(3)66-38-34-63-35-39-67-47(4)43-73-55-17-8-12-21-59(55)75/h5-12,14-29,44-47H,13,30-43H2,1-4H3/t44-,45-,46-,47-/m0/s1
InChIKeyRNRUWNKMIWTVCV-GBGBWPTHSA-N
XLogP8.01
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.14
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide?
The IUPAC name of (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide (CID 155936926) is (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide.
What is the SMILES notation for (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide?
The canonical SMILES for (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide is C[C@H]1COc2ccccc2P(=O)(c2ccc(OCCCOc3ccc(P4(=O)c5ccccc5OC[C@H](C)OCCOCCO[C@@H](C)COc5ccccc54)cc3)cc2)c2ccccc2OC[C@H](C)OCCOCCO1.
What is the InChIKey of (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide?
The InChIKey is RNRUWNKMIWTVCV-GBGBWPTHSA-N. The full InChI is InChI=1S/C59H70O14P2/c1-44-40-70-52-14-5-9-18-56(52)74(60,57-19-10-6-15-53(57)71-41-45(2)65-37-33-62-32-36-64-44)50-26-22-48(23-27-50)68-30-13-31-69-49-24-28-51(29-25-49)75(61)58-20-11-7-16-54(58)72-42-46(3)66-38-34-63-35-39-67-47(4)43-73-55-17-8-12-21-59(55)75/h5-12,14-29,44-47H,13,30-43H2,1-4H3/t44-,45-,46-,47-/m0/s1.
What are the key properties of (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide?
(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide has a molecular weight of 1065.14 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenoxy]propoxy]phenyl]-11,19-dimethyl-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 2-oxide is sourced from PubChem (CID 155936926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).