(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

C30H50O25 — CID 10306173

IUPAC(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
SMILESOC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H]3CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H](O3)[C@@H]2O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H50O25/c31-1-6-11(34)16(39)18(41)28(50-6)54-25-15(38)10-5-47-27-20(43)23(13(36)7(2-32)49-27)53-29-19(42)17(40)12(35)9(51-29)4-46-26-21(44)24(14(37)8(3-33)48-26)55-30(52-10)22(25)45/h6-45H,1-5H2/t6-,7-,8-,9+,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-/m1/s1
InChIKeyPRAMNSZUVQSDAC-DPQOIDSMSA-N
MW810.70 g/mol
LogP-10.88
Rot. Bonds5

About (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

(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 (PubChem CID 10306173) has the molecular formula C30H50O25 and a molecular weight of 810.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10306173
Molecular FormulaC30H50O25
Molecular Weight810.70 g/mol
Exact Mass810.26
IUPAC Name(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
SMILESOC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H]3CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H](O3)[C@@H]2O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C30H50O25/c31-1-6-11(34)16(39)18(41)28(50-6)54-25-15(38)10-5-47-27-20(43)23(13(36)7(2-32)49-27)53-29-19(42)17(40)12(35)9(51-29)4-46-26-21(44)24(14(37)8(3-33)48-26)55-30(52-10)22(25)45/h6-45H,1-5H2/t6-,7-,8-,9+,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-/m1/s1
InChIKeyPRAMNSZUVQSDAC-DPQOIDSMSA-N
XLogP-10.88
TPSA395.75 Ų
H-Bond Donors15
H-Bond Acceptors25
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.70
LogP ≤ 5-10.88
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1025

Analyze (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 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
CID 91408528
(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
CID 98455119
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
(2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-6-[[(2S,3R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172641780
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,2S,3R,4R,5R)-3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102423090
(3S,6S)-2-(hydroxymethyl)-6-[[(1R,4R,5R)-3,8,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl]oxy]oxane-3,4,5-triol
CID 147292670
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37S,38S,39S,40R,41R,42R,43R,44R,45R,46S,47R,48S,49S)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-47-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 21457745
(2S,4S,5R)-2-[[(3R,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71273713
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(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,46R,47R,48R,49R)-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 174966855
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
CID 156615688

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H]3CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H](O3)[C@@H]2O)[C@H]6O)[C@H](O)[C@@H](O)[C@@H]5O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is PRAMNSZUVQSDAC-DPQOIDSMSA-N. The full InChI is InChI=1S/C30H50O25/c31-1-6-11(34)16(39)18(41)28(50-6)54-25-15(38)10-5-47-27-20(43)23(13(36)7(2-32)49-27)53-29-19(42)17(40)12(35)9(51-29)4-46-26-21(44)24(14(37)8(3-33)48-26)55-30(52-10)22(25)45/h6-45H,1-5H2/t6-,7-,8-,9+,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 810.70 g/mol, XLogP of -10.88, 5 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10306173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).