(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one

C34H50O11 — CID 101173878

IUPAC(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one
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]9OC(=O)CC[C@]9(C)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/C34H50O11/c1-16-17(35)10-20-21(37-16)13-28-19(38-20)5-7-31-34(3,45-28)15-29-26(42-31)12-23-24(41-29)11-22-25(40-23)14-27-18(39-22)4-6-30-33(2,44-27)9-8-32(36)43-30/h16-31,35H,4-15H2,1-3H3/t16-,17+,18+,19+,20-,21+,22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,33+,34+/m1/s1
InChIKeyKHZPBXOIRJXWSK-YWBFPVBTSA-N
MW634.76 g/mol
LogP2.89
Rot. Bonds

About (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one

(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one (PubChem CID 101173878) has the molecular formula C34H50O11 and a molecular weight of 634.76 g/mol. Its IUPAC name is (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one.

Molecular Properties

Compound Name(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one
PubChem CID101173878
Molecular FormulaC34H50O11
Molecular Weight634.76 g/mol
Exact Mass634.34
IUPAC Name(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one
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]9OC(=O)CC[C@]9(C)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/C34H50O11/c1-16-17(35)10-20-21(37-16)13-28-19(38-20)5-7-31-34(3,45-28)15-29-26(42-31)12-23-24(41-29)11-22-25(40-23)14-27-18(39-22)4-6-30-33(2,44-27)9-8-32(36)43-30/h16-31,35H,4-15H2,1-3H3/t16-,17+,18+,19+,20-,21+,22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,33+,34+/m1/s1
InChIKeyKHZPBXOIRJXWSK-YWBFPVBTSA-N
XLogP2.89
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one with MolForge

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Related Compounds

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CID 11251276
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CID 57548194
(3S,4R,6S)-3-[[(2S,4R,5S)-4-ethyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxymethyl]-6-[[(3R,4S,6S)-6-[[(3R,4S,6S)-6-ethyl-4,5-dihydroxy-2-methyloxan-3-yl]methoxymethyl]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 59660330
(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4S,5S)-3,4-dihydroxy-5-methoxy-6-(methoxymethyl)oxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 118042165
(3S,4R,6S)-6-[[(2S,4S,5S)-6-(acetyloxymethyl)-2-[[(2S,4S,5R)-5-[[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(methoxymethyl)oxan-2-yl]methoxymethyl]-2-ethyl-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-3-[[(2S,4R,5S)-6-ethyl-3,4-dihydroxy-5-methyloxan-2-yl]methoxymethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 130186738
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CID 158208596
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CID 158533342
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one?
The IUPAC name of (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one (CID 101173878) is (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one.
What is the SMILES notation for (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one?
The canonical SMILES for (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one 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]9OC(=O)CC[C@]9(C)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 (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one?
The InChIKey is KHZPBXOIRJXWSK-YWBFPVBTSA-N. The full InChI is InChI=1S/C34H50O11/c1-16-17(35)10-20-21(37-16)13-28-19(38-20)5-7-31-34(3,45-28)15-29-26(42-31)12-23-24(41-29)11-22-25(40-23)14-27-18(39-22)4-6-30-33(2,44-27)9-8-32(36)43-30/h16-31,35H,4-15H2,1-3H3/t16-,17+,18+,19+,20-,21+,22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,33+,34+/m1/s1.
What are the key properties of (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one?
(1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one has a molecular weight of 634.76 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7R,9S,11R,12S,14R,16S,19R,21S,23R,25S,27R,29S,34R,37S,39R)-12-hydroxy-5,11,29-trimethyl-2,6,10,15,20,24,28,33,38-nonaoxanonacyclo[21.17.0.03,21.05,19.07,16.09,14.025,39.027,37.029,34]tetracontan-32-one is sourced from PubChem (CID 101173878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).