(3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid

C20H28O6 — CID 124924464

IUPAC(3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid
SMILESC[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34C(=O)O)C1=CC[C@H]2C(=O)O
InChIInChI=1S/C20H28O6/c1-18-7-6-14-12(13(18)2-3-15(18)16(22)23)5-8-19(26)10-11(21)4-9-20(14,19)17(24)25/h2,11-12,14-15,21,26H,3-10H2,1H3,(H,22,23)(H,24,25)/t11-,12-,14-,15+,18+,19+,20+/m1/s1
InChIKeyBQNJRUIPWDGFHP-GZBJJQBTSA-N
MW364.44 g/mol
LogP2.19
Rot. Bonds2

About (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid

(3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid (PubChem CID 124924464) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid.

Molecular Properties

Compound Name(3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid
PubChem CID124924464
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid
SMILESC[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34C(=O)O)C1=CC[C@H]2C(=O)O
InChIInChI=1S/C20H28O6/c1-18-7-6-14-12(13(18)2-3-15(18)16(22)23)5-8-19(26)10-11(21)4-9-20(14,19)17(24)25/h2,11-12,14-15,21,26H,3-10H2,1H3,(H,22,23)(H,24,25)/t11-,12-,14-,15+,18+,19+,20+/m1/s1
InChIKeyBQNJRUIPWDGFHP-GZBJJQBTSA-N
XLogP2.19
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid?
The IUPAC name of (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid (CID 124924464) is (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid.
What is the SMILES notation for (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid?
The canonical SMILES for (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid is C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@@]34C(=O)O)C1=CC[C@H]2C(=O)O.
What is the InChIKey of (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid?
The InChIKey is BQNJRUIPWDGFHP-GZBJJQBTSA-N. The full InChI is InChI=1S/C20H28O6/c1-18-7-6-14-12(13(18)2-3-15(18)16(22)23)5-8-19(26)10-11(21)4-9-20(14,19)17(24)25/h2,11-12,14-15,21,26H,3-10H2,1H3,(H,22,23)(H,24,25)/t11-,12-,14-,15+,18+,19+,20+/m1/s1.
What are the key properties of (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid?
(3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 2.19, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9R,10R,13R,17R)-3,5-dihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10,17-dicarboxylic acid is sourced from PubChem (CID 124924464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).