12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol

C24H42O20 — CID 70940829

IUPAC12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol
SMILESOCC1OC2OCC3OC(OC4C(O)C(CO)OC(OCC(O)C(O)C(O)C(O)COC(C1O)C2O)C4O)C(O)C(O)C3O
InChIInChI=1S/C24H42O20/c25-1-8-14(32)20-18(36)22(41-8)40-5-10-13(31)16(34)17(35)24(43-10)44-21-15(33)9(2-26)42-23(19(21)37)39-4-7(28)12(30)11(29)6(27)3-38-20/h6-37H,1-5H2
InChIKeyXECYBWYFPREOQS-UHFFFAOYSA-N
MW650.58 g/mol
LogP-9.07
Rot. Bonds2

About 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol

12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol (PubChem CID 70940829) has the molecular formula C24H42O20 and a molecular weight of 650.58 g/mol. Its IUPAC name is 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol.

Molecular Properties

Compound Name12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol
PubChem CID70940829
Molecular FormulaC24H42O20
Molecular Weight650.58 g/mol
Exact Mass650.23
IUPAC Name12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol
SMILESOCC1OC2OCC3OC(OC4C(O)C(CO)OC(OCC(O)C(O)C(O)C(O)COC(C1O)C2O)C4O)C(O)C(O)C3O
InChIInChI=1S/C24H42O20/c25-1-8-14(32)20-18(36)22(41-8)40-5-10-13(31)16(34)17(35)24(43-10)44-21-15(33)9(2-26)42-23(19(21)37)39-4-7(28)12(30)11(29)6(27)3-38-20/h6-37H,1-5H2
InChIKeyXECYBWYFPREOQS-UHFFFAOYSA-N
XLogP-9.07
TPSA327.60 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 5-9.07
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1020

Analyze 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol with MolForge

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Related Compounds

(1R,3S,4R,7S,11S,12S,14R,16S,17R,20S,24S,25S)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol
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(1R,3S,4R,5R,7S,10S,11R,12R,13S,14S,16S,17R,18R,20S,23R,24R,25S,26R,28R,30R)-5,18-bis(hydroxymethyl)-25-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,26,28,30-nonol
CID 10306173
(1R,3R,4R,7R,9R,11R,12R,15R,17R,19S,20R,22R,24R,25R,28R,30R,32R,33R,36R,38R,40S,41R,43R,44R,45R,46R,47R,48R,49R,50R)-20,41-bis(hydroxymethyl)-2,5,8,10,13,16,18,21,23,26,29,31,34,37,39,42-hexadecaoxaundecacyclo[38.2.2.219,22.14,9.112,17.125,30.133,38.03,7.011,15.024,28.032,36]pentacontane-43,44,45,46,47,48,49,50-octol
CID 91847709
(1S,3R,6S,8R,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,37S,39R,42R,45R,47R,49R,51R,53R,56S)-5,10,15,20,25,30,35,41-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34,38,40-hexadecaoxanonacyclo[37.2.2.23,6.28,11.213,16.218,21.223,26.228,31.133,37]hexapentacontane-36,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol
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(1S,3R,5R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,45R,47R,49R)-5,20,25,30,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,45,46,47,49-dodecol
CID 138632309
(3R)-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 134866326
N-[(1S,3R,5R,6R,7R,9S,11R,12S,14R,15R,16R,17S,18R,21R,23S,24S,25R,27R,29R,30R,31R,32R,34R,35R,36R)-31,36-diacetamido-6,16,17,24,30,32,34,35-octahydroxy-5,11-bis(hydroxymethyl)-23,29-dimethyl-2,4,8,10,13,20,22,26,28,33-decaoxahexacyclo[25.2.2.29,12.13,7.114,18.121,25]hexatriacontan-15-yl]acetamide
CID 102423558
N-[(1R,3R,4S,5S,7S,9R,10S,11R,13R,15R,16S,17S,19R,22R,23S,24S,25R,27R,28R)-17-[(1R)-1,2-dihydroxyethyl]-4,10,16,23,24,25,28-heptahydroxy-11-(hydroxymethyl)-5-methyl-2,6,8,12,14,18,20,26-octaoxapentacyclo[20.3.1.13,7.19,13.015,19]octacosan-27-yl]acetamide
CID 156615841
6-(hydroxymethyl)oxane-2,3,4,5-tetrol;heptakis(2-(hydroxymethyl)oxane-3,4,5-triol)
CID 171703405
N-[(1R,3S,5R,6S,7S,8S,10R,12R,13S,14S,15S,17S,18S,19S,20S,21R,24S,26R,27S,28R)-6,7,13,14,18,19,20,27-octahydroxy-5,12-bis(hydroxymethyl)-26-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,4,9,11,16,23,25,29-octaoxapentacyclo[22.3.1.117,21.03,8.010,15]nonacosan-28-yl]acetamide
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(2S,3R,4S,5S,6S)-2-[[(1S,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
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(1R,2R,4R,6R,9R,10R,12R,14R,17R,18R,20R,22R,25R,26R,28R,30R,33R,34R,36R,38R,41R,42R,44R,46R,49R,50R,52R,54R,57R,58R,59R,60R,61R,62R,63R)-3,5,8,11,13,16,19,21,24,27,29,32,35,37,40,43,45,48,51,53,56-henicosaoxapentadecacyclo[50.4.1.14,9.112,17.120,25.128,33.136,41.144,49.02,54.06,10.014,18.022,26.030,34.038,42.046,50]trihexacontane-57,58,59,60,61,62,63-heptol
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Frequently Asked Questions

What is the IUPAC name of 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol?
The IUPAC name of 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol (CID 70940829) is 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol.
What is the SMILES notation for 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol?
The canonical SMILES for 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol is OCC1OC2OCC3OC(OC4C(O)C(CO)OC(OCC(O)C(O)C(O)C(O)COC(C1O)C2O)C4O)C(O)C(O)C3O.
What is the InChIKey of 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol?
The InChIKey is XECYBWYFPREOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O20/c25-1-8-14(32)20-18(36)22(41-8)40-5-10-13(31)16(34)17(35)24(43-10)44-21-15(33)9(2-26)42-23(19(21)37)39-4-7(28)12(30)11(29)6(27)3-38-20/h6-37H,1-5H2.
What are the key properties of 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol?
12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol has a molecular weight of 650.58 g/mol, XLogP of -9.07, 2 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol is sourced from PubChem (CID 70940829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).