(8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid

C21H30O5 — CID 56975073

IUPAC(8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(C(=O)O)C(CO)[C@]3(C)[C@@H]1C(O)C2
InChIInChI=1S/C21H30O5/c1-20-7-3-4-13(20)12-6-5-11-8-15(23)17(19(25)26)14(10-22)21(11,2)18(12)16(24)9-20/h8,12-14,16-18,22,24H,3-7,9-10H2,1-2H3,(H,25,26)/t12-,13-,14?,16?,17?,18-,20-,21+/m0/s1
InChIKeyHBOZIQKGXXAQHL-ZDFCLBMUSA-N
MW362.47 g/mol
LogP2.41
Rot. Bonds2

About (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid

(8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid (PubChem CID 56975073) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
PubChem CID56975073
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(C(=O)O)C(CO)[C@]3(C)[C@@H]1C(O)C2
InChIInChI=1S/C21H30O5/c1-20-7-3-4-13(20)12-6-5-11-8-15(23)17(19(25)26)14(10-22)21(11,2)18(12)16(24)9-20/h8,12-14,16-18,22,24H,3-7,9-10H2,1-2H3,(H,25,26)/t12-,13-,14?,16?,17?,18-,20-,21+/m0/s1
InChIKeyHBOZIQKGXXAQHL-ZDFCLBMUSA-N
XLogP2.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8S,9R,10R,13S,14S)-1-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 123691454
(8S,9S,10S,13S,14S)-2-fluoro-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 123799041
(8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 90796805
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
(8S,9S,10R,13S,14S)-1,1,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 121452154
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162941181
(8S,9S,10S,11S,13S,14S)-1-(chloromethyl)-11-(1-hydroxypropoxy)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69349912
(6S,10R,11S)-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163800565

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid?
The IUPAC name of (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid (CID 56975073) is (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid.
What is the SMILES notation for (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid?
The canonical SMILES for (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C(C(=O)O)C(CO)[C@]3(C)[C@@H]1C(O)C2.
What is the InChIKey of (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid?
The InChIKey is HBOZIQKGXXAQHL-ZDFCLBMUSA-N. The full InChI is InChI=1S/C21H30O5/c1-20-7-3-4-13(20)12-6-5-11-8-15(23)17(19(25)26)14(10-22)21(11,2)18(12)16(24)9-20/h8,12-14,16-18,22,24H,3-7,9-10H2,1-2H3,(H,25,26)/t12-,13-,14?,16?,17?,18-,20-,21+/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid?
(8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid is sourced from PubChem (CID 56975073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).