13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol

C67H136O10 — CID 19814918

IUPAC13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol
SMILESOCCCC(CCCO)CCCCCCCCC(CCCCCCCCC(CCCO)CCCO)(CCCCCCCCC(CCCO)(CCCO)CCCO)CCCCCCCCC(CCCO)(CCCO)CCCO
InChIInChI=1S/C67H136O10/c68-53-25-37-63(38-26-54-69)35-17-9-1-3-11-19-41-65(42-20-12-4-2-10-18-36-64(39-27-55-70)40-28-56-71,43-21-13-5-7-15-23-45-66(47-29-57-72,48-30-58-73)49-31-59-74)44-22-14-6-8-16-24-46-67(50-32-60-75,51-33-61-76)52-34-62-77/h63-64,68-77H,1-62H2
InChIKeyVWFSWBCJIWQHLR-UHFFFAOYSA-N
MW1101.81 g/mol
LogP15.39
Rot. Bonds66

About 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol

13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol (PubChem CID 19814918) has the molecular formula C67H136O10 and a molecular weight of 1101.81 g/mol. Its IUPAC name is 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol.

Molecular Properties

Compound Name13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol
PubChem CID19814918
Molecular FormulaC67H136O10
Molecular Weight1101.81 g/mol
Exact Mass1101.01
IUPAC Name13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol
SMILESOCCCC(CCCO)CCCCCCCCC(CCCCCCCCC(CCCO)CCCO)(CCCCCCCCC(CCCO)(CCCO)CCCO)CCCCCCCCC(CCCO)(CCCO)CCCO
InChIInChI=1S/C67H136O10/c68-53-25-37-63(38-26-54-69)35-17-9-1-3-11-19-41-65(42-20-12-4-2-10-18-36-64(39-27-55-70)40-28-56-71,43-21-13-5-7-15-23-45-66(47-29-57-72,48-30-58-73)49-31-59-74)44-22-14-6-8-16-24-46-67(50-32-60-75,51-33-61-76)52-34-62-77/h63-64,68-77H,1-62H2
InChIKeyVWFSWBCJIWQHLR-UHFFFAOYSA-N
XLogP15.39
TPSA202.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds66
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.81
LogP ≤ 515.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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5-decylheptadecan-1-ol
CID 171774120
11-octylicosan-1-ol
CID 162349984
2,2-bis(hydroxymethyl)pentane-1,5-diol
CID 22166298
4,4-dibutyldodecan-1-ol
CID 87374441
9-(2-hydroxyethyl)hexadecane-1,1,16-triol
CID 87737483
10-ethyldodecan-1-ol
CID 18475243
8-ethyl-4-(2-hydroxyethyl)dodecane-1,12-diol
CID 170925289
3-octyldodecane-1,12-diol
CID 141481121
tridecane-1,4,13-triol
CID 90439734

Frequently Asked Questions

What is the IUPAC name of 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol?
The IUPAC name of 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol (CID 19814918) is 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol.
What is the SMILES notation for 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol?
The canonical SMILES for 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol is OCCCC(CCCO)CCCCCCCCC(CCCCCCCCC(CCCO)CCCO)(CCCCCCCCC(CCCO)(CCCO)CCCO)CCCCCCCCC(CCCO)(CCCO)CCCO.
What is the InChIKey of 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol?
The InChIKey is VWFSWBCJIWQHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H136O10/c68-53-25-37-63(38-26-54-69)35-17-9-1-3-11-19-41-65(42-20-12-4-2-10-18-36-64(39-27-55-70)40-28-56-71,43-21-13-5-7-15-23-45-66(47-29-57-72,48-30-58-73)49-31-59-74)44-22-14-6-8-16-24-46-67(50-32-60-75,51-33-61-76)52-34-62-77/h63-64,68-77H,1-62H2.
What are the key properties of 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol?
13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol has a molecular weight of 1101.81 g/mol, XLogP of 15.39, 66 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-bis[12-hydroxy-9-(3-hydroxypropyl)dodecyl]-4,4,22,22-tetrakis(3-hydroxypropyl)pentacosane-1,25-diol is sourced from PubChem (CID 19814918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).