(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 45044749

IUPAC(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
SMILESCC12CCC3C(CCC4(O)CC(O)CCC34C(=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?/m0/s1
InChIKeyBQNJRUIPWDGFHP-BFWSBPIESA-N
MW364.44 g/mol
LogP2.19
Rot. Bonds2

About (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

(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 45044749) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (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(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 CID45044749
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(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
SMILESCC12CCC3C(CCC4(O)CC(O)CCC34C(=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?/m0/s1
InChIKeyBQNJRUIPWDGFHP-BFWSBPIESA-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 (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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Related Compounds

(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
(3S,5R,8S,9S,10S,13R,17R)-3,5-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 11920968
1-[(5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102093799
3-(3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
CID 162978579
(3S,5S,8S,9R,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 124894987
(8R,9S,10S,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 146262656
(17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 45044756
(3S,5R,8R,9R,10R,13R,14R,17R)-3,5-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 125031561
2,2-dimethyloxan-4-amine;(3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 131665225
(8S,9S,10R,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710655
(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 45155762
(3R,8R,9R,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124768141

Frequently Asked Questions

What is the IUPAC name of (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 (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 45044749) is (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 (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 (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 CC12CCC3C(CCC4(O)CC(O)CCC34C(=O)O)C1=CC[C@H]2C(=O)O.
What is the InChIKey of (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-BFWSBPIESA-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?/m0/s1.
What are the key properties of (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?
(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 (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 45044749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).