(1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid

C26H42O10 — CID 124900154

IUPAC(1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
SMILESC[C@@]1(CCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]23O[C@@]2(C1)[C@H](O)C[C@@H]1[C@](C)(C(=O)O)CCC[C@@]13C
InChIInChI=1S/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33)/t14-,15+,16+,17-,18+,19-,20-,22-,23+,24-,25-,26-/m0/s1
InChIKeyYKVWDRYOZQXKSV-WMBQCCMCSA-N
MW514.61 g/mol
LogP0.55
Rot. Bonds6

About (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid

(1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid (PubChem CID 124900154) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
PubChem CID124900154
Molecular FormulaC26H42O10
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Name(1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
SMILESC[C@@]1(CCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]23O[C@@]2(C1)[C@H](O)C[C@@H]1[C@](C)(C(=O)O)CCC[C@@]13C
InChIInChI=1S/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33)/t14-,15+,16+,17-,18+,19-,20-,22-,23+,24-,25-,26-/m0/s1
InChIKeyYKVWDRYOZQXKSV-WMBQCCMCSA-N
XLogP0.55
TPSA169.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4aR,4bS,7R,10aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 101480826
(1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 44715259
[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bS,8aS,10aS)-1,4a-dimethyl-7-methylidene-8a-[[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 122550465
(2R,3R,4S,5S,6R)-2-[[(1R,2S,4R,7S)-2-hydroxy-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11121133
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,13S,15S)-10,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 124768740
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
(4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid
CID 155088411
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102023187
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (5S,9S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23786434
(2R,5S)-2-(2-aminoethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70977781

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?
The IUPAC name of (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid (CID 124900154) is (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid.
What is the SMILES notation for (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?
The canonical SMILES for (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid is C[C@@]1(CCO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC[C@@]23O[C@@]2(C1)[C@H](O)C[C@@H]1[C@](C)(C(=O)O)CCC[C@@]13C.
What is the InChIKey of (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?
The InChIKey is YKVWDRYOZQXKSV-WMBQCCMCSA-N. The full InChI is InChI=1S/C26H42O10/c1-22(9-10-34-20-19(31)18(30)17(29)14(12-27)35-20)7-8-26-24(3)6-4-5-23(2,21(32)33)15(24)11-16(28)25(26,13-22)36-26/h14-20,27-31H,4-13H2,1-3H3,(H,32,33)/t14-,15+,16+,17-,18+,19-,20-,22-,23+,24-,25-,26-/m0/s1.
What are the key properties of (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid?
(1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid has a molecular weight of 514.61 g/mol, XLogP of 0.55, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,9R,10S,12S)-9-hydroxy-2,6,12-trimethyl-12-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid is sourced from PubChem (CID 124900154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).