trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate

C21H32O9 — CID 11133728

IUPACtrimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H](O)[C@H](O)[C@@H]3CC(C(=O)OC)(C(=O)OC)CC[C@H]3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H32O9/c1-20-7-6-12(22)13(17(25)28-2)14(20)16(24)15(23)10-9-21(18(26)29-3,19(27)30-4)8-5-11(10)20/h10-16,22-24H,5-9H2,1-4H3/t10-,11-,12+,13-,14-,15-,16+,20-/m1/s1
InChIKeyQEOPSNYTCSRUAY-GMOBSDORSA-N
MW428.48 g/mol
LogP0.04
Rot. Bonds3

About trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate

trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate (PubChem CID 11133728) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate
PubChem CID11133728
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Nametrimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H](O)[C@H](O)[C@@H]3CC(C(=O)OC)(C(=O)OC)CC[C@H]3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H32O9/c1-20-7-6-12(22)13(17(25)28-2)14(20)16(24)15(23)10-9-21(18(26)29-3,19(27)30-4)8-5-11(10)20/h10-16,22-24H,5-9H2,1-4H3/t10-,11-,12+,13-,14-,15-,16+,20-/m1/s1
InChIKeyQEOPSNYTCSRUAY-GMOBSDORSA-N
XLogP0.04
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate 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

methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
CID 53474437
trimethyl (1S,2S,4aR,4bR,8aS,10aS)-2-(methoxymethoxy)-4a-methyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1,7,7-tricarboxylate
CID 11212791
trimethyl (1S,2R,4aR,4bR,8aS,10aS)-2-(methoxymethoxy)-4a-methyl-1,2,3,4,4b,5,6,8,8a,10a-decahydrophenanthrene-1,7,7-tricarboxylate
CID 10873840
dimethyl (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylate;hydrochloride
CID 11414013
methyl (1S,2R,4R,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 125035721
methyl (1S,2S,4S,5S,6R,7S,8S)-8-hydroxy-7-(hydroxymethyl)-2-methyltricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 125035719
methyl (1S,2S,4R,5S,6S,7S,10S,11R,14R,16R,17R)-17-methoxy-7,11-dimethylhexacyclo[8.8.0.02,7.04,6.011,16.014,16]octadecane-5-carboxylate
CID 101349282
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70583998
methyl (3R,3aS,5aR,5bR,7aS,9S,11aS,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysene-8-carboxylate
CID 50900296
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
(3,6,7-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl) acetate
CID 20634660
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate?
The IUPAC name of trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate (CID 11133728) is trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate.
What is the SMILES notation for trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate?
The canonical SMILES for trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate is COC(=O)[C@H]1[C@@H]2[C@H](O)[C@H](O)[C@@H]3CC(C(=O)OC)(C(=O)OC)CC[C@H]3[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate?
The InChIKey is QEOPSNYTCSRUAY-GMOBSDORSA-N. The full InChI is InChI=1S/C21H32O9/c1-20-7-6-12(22)13(17(25)28-2)14(20)16(24)15(23)10-9-21(18(26)29-3,19(27)30-4)8-5-11(10)20/h10-16,22-24H,5-9H2,1-4H3/t10-,11-,12+,13-,14-,15-,16+,20-/m1/s1.
What are the key properties of trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate?
trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate has a molecular weight of 428.48 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate is sourced from PubChem (CID 11133728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).