[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol

C126H237IO34 — CID 177404048

IUPAC[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol
SMILESCCCCCCOC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CI)C(OC7OC(CO)C(OC8OC(CO)C(O2)C(OCCCCCC)C8OCCCCCC)C(OCCCCCC)C7OCCCCCC)C(OCCCCCC)C6OCCCCCC)C(OCCCCCC)C5OCCCCCC)C(OCCCCCC)C4OCCCCCC)C(OCCCCCC)C3OCCCCCC)C1OCCCCCC
InChIInChI=1S/C126H237IO34/c1-15-29-43-57-71-134-106-99-92(85-127)148-120(113(106)141-78-64-50-36-22-8)156-100-93(86-128)150-122(115(143-80-66-52-38-24-10)107(100)135-72-58-44-30-16-2)158-102-95(88-130)152-124(117(145-82-68-54-40-26-12)109(102)137-74-60-46-32-18-4)160-104-97(90-132)154-126(119(147-84-70-56-42-28-14)111(104)139-76-62-48-34-20-6)161-105-98(91-133)153-125(118(146-83-69-55-41-27-13)112(105)140-77-63-49-35-21-7)159-103-96(89-131)151-123(116(144-81-67-53-39-25-11)110(103)138-75-61-47-33-19-5)157-101-94(87-129)149-121(155-99)114(142-79-65-51-37-23-9)108(101)136-73-59-45-31-17-3/h92-126,128-133H,15-91H2,1-14H3
InChIKeyISLVEYQXHYGQQR-UHFFFAOYSA-N
MW2423.15 g/mol
LogP22.68
Rot. Bonds91

About [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol

[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol (PubChem CID 177404048) has the molecular formula C126H237IO34 and a molecular weight of 2423.15 g/mol. Its IUPAC name is [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol.

Molecular Properties

Compound Name[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol
PubChem CID177404048
Molecular FormulaC126H237IO34
Molecular Weight2423.15 g/mol
Exact Mass2421.59
IUPAC Name[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol
SMILESCCCCCCOC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CI)C(OC7OC(CO)C(OC8OC(CO)C(O2)C(OCCCCCC)C8OCCCCCC)C(OCCCCCC)C7OCCCCCC)C(OCCCCCC)C6OCCCCCC)C(OCCCCCC)C5OCCCCCC)C(OCCCCCC)C4OCCCCCC)C(OCCCCCC)C3OCCCCCC)C1OCCCCCC
InChIInChI=1S/C126H237IO34/c1-15-29-43-57-71-134-106-99-92(85-127)148-120(113(106)141-78-64-50-36-22-8)156-100-93(86-128)150-122(115(143-80-66-52-38-24-10)107(100)135-72-58-44-30-16-2)158-102-95(88-130)152-124(117(145-82-68-54-40-26-12)109(102)137-74-60-46-32-18-4)160-104-97(90-132)154-126(119(147-84-70-56-42-28-14)111(104)139-76-62-48-34-20-6)161-105-98(91-133)153-125(118(146-83-69-55-41-27-13)112(105)140-77-63-49-35-21-7)159-103-96(89-131)151-123(116(144-81-67-53-39-25-11)110(103)138-75-61-47-33-19-5)157-101-94(87-129)149-121(155-99)114(142-79-65-51-37-23-9)108(101)136-73-59-45-31-17-3/h92-126,128-133H,15-91H2,1-14H3
InChIKeyISLVEYQXHYGQQR-UHFFFAOYSA-N
XLogP22.68
TPSA379.82 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds91
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002423.15
LogP ≤ 522.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol with MolForge

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Related Compounds

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-41-dodecoxy-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,42-undecol
CID 175666547
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
CID 22828524
[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-10,15,20,25,30-pentakis(hydroxymethyl)-31,32,33,34,35,36,37,38,39,40,41,42-dodecakis(prop-2-enoxy)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-5-yl]methanol
CID 170897831
[42,44,46,48,50,52,54,56-octapentoxy-5,10,15,20,25,30,35,40-octakis(pentoxymethyl)-43,45,47,49,51,53,55-heptakis[(2,2,2-trifluoroacetyl)oxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-41-yl] 2,2,2-trifluoroacetate
CID 101004369
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46S,47R,48R,49R)-47-(5-aminopentoxy)-5,10,15,20,25,30,35-heptakis(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-36,37,38,39,40,41,42,43,44,45,46,48,49-tridecol
CID 10260790
ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740

Frequently Asked Questions

What is the IUPAC name of [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol?
The IUPAC name of [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol (CID 177404048) is [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol.
What is the SMILES notation for [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol?
The canonical SMILES for [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol is CCCCCCOC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CI)C(OC7OC(CO)C(OC8OC(CO)C(O2)C(OCCCCCC)C8OCCCCCC)C(OCCCCCC)C7OCCCCCC)C(OCCCCCC)C6OCCCCCC)C(OCCCCCC)C5OCCCCCC)C(OCCCCCC)C4OCCCCCC)C(OCCCCCC)C3OCCCCCC)C1OCCCCCC.
What is the InChIKey of [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol?
The InChIKey is ISLVEYQXHYGQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H237IO34/c1-15-29-43-57-71-134-106-99-92(85-127)148-120(113(106)141-78-64-50-36-22-8)156-100-93(86-128)150-122(115(143-80-66-52-38-24-10)107(100)135-72-58-44-30-16-2)158-102-95(88-130)152-124(117(145-82-68-54-40-26-12)109(102)137-74-60-46-32-18-4)160-104-97(90-132)154-126(119(147-84-70-56-42-28-14)111(104)139-76-62-48-34-20-6)161-105-98(91-133)153-125(118(146-83-69-55-41-27-13)112(105)140-77-63-49-35-21-7)159-103-96(89-131)151-123(116(144-81-67-53-39-25-11)110(103)138-75-61-47-33-19-5)157-101-94(87-129)149-121(155-99)114(142-79-65-51-37-23-9)108(101)136-73-59-45-31-17-3/h92-126,128-133H,15-91H2,1-14H3.
What are the key properties of [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol?
[36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol has a molecular weight of 2423.15 g/mol, XLogP of 22.68, 91 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for [36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahexoxy-10,15,20,30,35-pentakis(hydroxymethyl)-25-(iodomethyl)-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]nonatetracontan-5-yl]methanol is sourced from PubChem (CID 177404048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).