(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene

C59H70O12P2 — CID 155936846

IUPAC(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene
SMILESC[C@H]1COc2ccccc2P(c2ccc(OCCCOc3ccc(P4c5ccccc5OC[C@H](C)OCCOCCO[C@@H](C)COc5ccccc54)cc3)cc2)c2ccccc2OC[C@H](C)OCCOCCO1
InChIInChI=1S/C59H70O12P2/c1-44-40-68-52-14-5-9-18-56(52)72(57-19-10-6-15-53(57)69-41-45(2)63-37-33-60-32-36-62-44)50-26-22-48(23-27-50)66-30-13-31-67-49-24-28-51(29-25-49)73-58-20-11-7-16-54(58)70-42-46(3)64-38-34-61-35-39-65-47(4)43-71-55-17-8-12-21-59(55)73/h5-12,14-29,44-47H,13,30-43H2,1-4H3/t44-,45-,46-,47-/m0/s1
InChIKeyDQIBNNAPMKRGTB-GBGBWPTHSA-N
MW1033.14 g/mol
LogP8.25
Rot. Bonds8

About (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene

(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene (PubChem CID 155936846) has the molecular formula C59H70O12P2 and a molecular weight of 1033.14 g/mol. Its IUPAC name is (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene.

Molecular Properties

Compound Name(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene
PubChem CID155936846
Molecular FormulaC59H70O12P2
Molecular Weight1033.14 g/mol
Exact Mass1032.43
IUPAC Name(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene
SMILESC[C@H]1COc2ccccc2P(c2ccc(OCCCOc3ccc(P4c5ccccc5OC[C@H](C)OCCOCCO[C@@H](C)COc5ccccc54)cc3)cc2)c2ccccc2OC[C@H](C)OCCOCCO1
InChIInChI=1S/C59H70O12P2/c1-44-40-68-52-14-5-9-18-56(52)72(57-19-10-6-15-53(57)69-41-45(2)63-37-33-60-32-36-62-44)50-26-22-48(23-27-50)66-30-13-31-67-49-24-28-51(29-25-49)73-58-20-11-7-16-54(58)70-42-46(3)64-38-34-61-35-39-65-47(4)43-71-55-17-8-12-21-59(55)73/h5-12,14-29,44-47H,13,30-43H2,1-4H3/t44-,45-,46-,47-/m0/s1
InChIKeyDQIBNNAPMKRGTB-GBGBWPTHSA-N
XLogP8.25
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.14
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene 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-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene?
The IUPAC name of (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene (CID 155936846) is (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene.
What is the SMILES notation for (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene?
The canonical SMILES for (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene is C[C@H]1COc2ccccc2P(c2ccc(OCCCOc3ccc(P4c5ccccc5OC[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-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene?
The InChIKey is DQIBNNAPMKRGTB-GBGBWPTHSA-N. The full InChI is InChI=1S/C59H70O12P2/c1-44-40-68-52-14-5-9-18-56(52)72(57-19-10-6-15-53(57)69-41-45(2)63-37-33-60-32-36-62-44)50-26-22-48(23-27-50)66-30-13-31-67-49-24-28-51(29-25-49)73-58-20-11-7-16-54(58)70-42-46(3)64-38-34-61-35-39-65-47(4)43-71-55-17-8-12-21-59(55)73/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-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene?
(11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene has a molecular weight of 1033.14 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,19S)-2-[4-[3-[4-[(11S,19S)-11,19-dimethyl-9,12,15,18,21-pentaoxa-2-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-2-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene is sourced from PubChem (CID 155936846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).