(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol

C34H54O11 — CID 11227485

IUPAC(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol
SMILESC[C@H]1O[C@H]2C[C@H]3O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC[C@@H](O)[C@](C)(CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@@H]4CC[C@@H]3O[C@@H]2C[C@@H]1O
InChIInChI=1S/C34H54O11/c1-17-18(36)11-21-22(38-17)14-29-20(39-21)6-8-32-34(3,45-29)16-30-27(43-32)13-24-25(42-30)12-23-26(41-24)15-28-19(40-23)5-7-31(37)33(2,44-28)9-4-10-35/h17-32,35-37H,4-16H2,1-3H3/t17-,18+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33+,34+/m1/s1
InChIKeyFHEZFWNKYFQLRA-BAQNPVPVSA-N
MW638.80 g/mol
LogP2.32
Rot. Bonds3

About (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol

(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol (PubChem CID 11227485) has the molecular formula C34H54O11 and a molecular weight of 638.80 g/mol. Its IUPAC name is (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol.

Molecular Properties

Compound Name(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol
PubChem CID11227485
Molecular FormulaC34H54O11
Molecular Weight638.80 g/mol
Exact Mass638.37
IUPAC Name(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol
SMILESC[C@H]1O[C@H]2C[C@H]3O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC[C@@H](O)[C@](C)(CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@@H]4CC[C@@H]3O[C@@H]2C[C@@H]1O
InChIInChI=1S/C34H54O11/c1-17-18(36)11-21-22(38-17)14-29-20(39-21)6-8-32-34(3,45-29)16-30-27(43-32)13-24-25(42-30)12-23-26(41-24)15-28-19(40-23)5-7-31(37)33(2,44-28)9-4-10-35/h17-32,35-37H,4-16H2,1-3H3/t17-,18+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33+,34+/m1/s1
InChIKeyFHEZFWNKYFQLRA-BAQNPVPVSA-N
XLogP2.32
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol with MolForge

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Related Compounds

2-[(1R,3S,5R,7R,8S,10R,12R,13S,15R,17S,19S,21R,23S,25R,27S,29R,32S,34R,36S,38R,40S,42R,44S,46R,47S,49R,51S,54R,56S,58R,60S)-3,40,46-trimethyl-8,13,47-tris(triethylsilyloxy)-2,6,11,16,20,24,28,33,37,41,45,50,55,59-tetradecaoxatetradecacyclo[30.29.0.03,29.05,27.07,25.010,23.012,21.015,19.034,60.036,58.038,56.040,54.042,51.044,49]henhexacontan-17-yl]ethanol
CID 11412276
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(Z)-hept-1-enyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-ene-10,27-diol
CID 11320225
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-27-ol
CID 11205302
(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26S,27S,29S,31R,33S,35R)-11-[(1Z,3E)-hepta-1,3-dienyl]-29-(3-hydroxypropyl)-3,5,10,24,26-pentamethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-ene-10,27-diol
CID 11251257
3-[(1S,3S,4R)-1,3,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-yl]propan-1-ol
CID 130920618
29-(3-aminopropyl)-3,5,24,26-tetramethyl-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacontane-10,10,11,27-tetramine
CID 163882181
(4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol
CID 164624500
1-methyl-3-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 59720829
2,7-dioxatricyclo[4.4.0.03,8]decan-4-ol
CID 130124205
2-(11,15-dihydroxy-12,14,19,22,24,35,36-heptamethyl-35-sulfooxy-4,8,13,17,23,28,32,37,41,45-decaoxadecacyclo[22.21.0.03,22.05,18.07,16.09,14.027,44.029,42.031,40.033,38]pentatetracontan-36-yl)ethyl hydrogen sulfate
CID 163107136
[(1S,3R,5S,7R,10S,11R,13S,15R,17S,20R,22S,24R,26R,27S,29S,31R,33S,35R)-10-[tert-butyl(dimethyl)silyl]oxy-29-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,5,10,24,26-pentamethyl-27-tri(propan-2-yl)silyloxy-2,6,12,16,21,25,30,34-octaoxaoctacyclo[18.16.0.03,17.05,15.07,13.022,35.024,33.026,31]hexatriacont-8-en-11-yl]methanol
CID 11389227
2-[[(1S,3R,4S,6S,8R,10S,12S,16R,18S,20R,22S,24Z,27R,29S,33R,35S,37R,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enal
CID 162889172

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol?
The IUPAC name of (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol (CID 11227485) is (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol.
What is the SMILES notation for (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol?
The canonical SMILES for (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol is C[C@H]1O[C@H]2C[C@H]3O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@H]8CC[C@@H](O)[C@](C)(CCCO)O[C@@H]8C[C@@H]7O[C@@H]6C[C@@H]5O[C@@H]4CC[C@@H]3O[C@@H]2C[C@@H]1O.
What is the InChIKey of (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol?
The InChIKey is FHEZFWNKYFQLRA-BAQNPVPVSA-N. The full InChI is InChI=1S/C34H54O11/c1-17-18(36)11-21-22(38-17)14-29-20(39-21)6-8-32-34(3,45-29)16-30-27(43-32)13-24-25(42-30)12-23-26(41-24)15-28-19(40-23)5-7-31(37)33(2,44-28)9-4-10-35/h17-32,35-37H,4-16H2,1-3H3/t17-,18+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33+,34+/m1/s1.
What are the key properties of (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol?
(1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol has a molecular weight of 638.80 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7S,9R,10S,12R,14S,17R,19S,21R,23S,25R,27S,28R,31S,33R,35S)-27-(3-hydroxypropyl)-3,9,27-trimethyl-4,8,13,18,22,26,32,36-octaoxaoctacyclo[17.17.0.03,17.05,14.07,12.021,35.023,33.025,31]hexatriacontane-10,28-diol is sourced from PubChem (CID 11227485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).