(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

C26H42O9 — CID 101480826

IUPAC(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
SMILESC[C@@]1(C(O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1
InChIInChI=1S/C26H42O9/c1-24(18(28)13-34-22-21(31)20(30)19(29)16(12-27)35-22)10-7-15-14(11-24)5-6-17-25(15,2)8-4-9-26(17,3)23(32)33/h5,15-22,27-31H,4,6-13H2,1-3H3,(H,32,33)/t15-,16+,17+,18?,19+,20-,21-,22-,24+,25+,26-/m0/s1
InChIKeyKXBJSCLFLJEGIJ-WRPFPOIXSA-N
MW498.61 g/mol
LogP1.20
Rot. Bonds6

About (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

(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 (PubChem CID 101480826) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101480826
Molecular FormulaC26H42O9
Molecular Weight498.61 g/mol
Exact Mass498.28
IUPAC Name(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
SMILESC[C@@]1(C(O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1
InChIInChI=1S/C26H42O9/c1-24(18(28)13-34-22-21(31)20(30)19(29)16(12-27)35-22)10-7-15-14(11-24)5-6-17-25(15,2)8-4-9-26(17,3)23(32)33/h5,15-22,27-31H,4,6-13H2,1-3H3,(H,32,33)/t15-,16+,17+,18?,19+,20-,21-,22-,24+,25+,26-/m0/s1
InChIKeyKXBJSCLFLJEGIJ-WRPFPOIXSA-N
XLogP1.20
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162830498
2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
CID 14733580
6-[[7-(2-chloro-1-hydroxyethyl)-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163064801
1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 163065879
(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
13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 59562052
(1S,2R,3S,4S,5R,9S,10S,13S,14S)-2,3,13-trihydroxy-14-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101077783
(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 94855962
2,6-dimethyl-13-oxatetracyclo[8.8.0.02,7.012,16]octadeca-9,15-diene-6-carboxylic acid
CID 162852259
[(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
methyl (1R,4aR,4bS,7R,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 21140313

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(C(O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is KXBJSCLFLJEGIJ-WRPFPOIXSA-N. The full InChI is InChI=1S/C26H42O9/c1-24(18(28)13-34-22-21(31)20(30)19(29)16(12-27)35-22)10-7-15-14(11-24)5-6-17-25(15,2)8-4-9-26(17,3)23(32)33/h5,15-22,27-31H,4,6-13H2,1-3H3,(H,32,33)/t15-,16+,17+,18?,19+,20-,21-,22-,24+,25+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 498.61 g/mol, XLogP of 1.20, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101480826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).