(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C22H28O6 — CID 59526574

IUPAC(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC1=C[C@@H]2C(C(O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)O)[C@@]2(C)C/C(=C/O)C(=O)C=C12
InChIInChI=1S/C22H28O6/c1-11-6-13-14-4-5-22(28,19(26)27)21(14,3)9-17(25)18(13)20(2)8-12(10-23)16(24)7-15(11)20/h6-7,10,13-14,17-18,23,25,28H,4-5,8-9H2,1-3H3,(H,26,27)/b12-10-/t13-,14-,17?,18?,20-,21-,22-/m0/s1
InChIKeyDOFHNRRSZOWIES-LZSXRDNESA-N
MW388.46 g/mol
LogP2.52
Rot. Bonds1

About (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 59526574) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

Compound Name(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
PubChem CID59526574
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
SMILESCC1=C[C@@H]2C(C(O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)O)[C@@]2(C)C/C(=C/O)C(=O)C=C12
InChIInChI=1S/C22H28O6/c1-11-6-13-14-4-5-22(28,19(26)27)21(14,3)9-17(25)18(13)20(2)8-12(10-23)16(24)7-15(11)20/h6-7,10,13-14,17-18,23,25,28H,4-5,8-9H2,1-3H3,(H,26,27)/b12-10-/t13-,14-,17?,18?,20-,21-,22-/m0/s1
InChIKeyDOFHNRRSZOWIES-LZSXRDNESA-N
XLogP2.52
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90965160
(2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid
CID 70843878
CID 99565693
CID 99565693
4-[(8S,9S,10R,11S,13S,14S,17R)-6-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
CID 22789983
(2Z,8S,10R,11S,13S,16R,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-10,13,16-trimethyl-3-oxo-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70844786
(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
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
(8S,9S,10R,11S,13S,14S,17R)-6-fluoro-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 67710671
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-9-chloro-15,18-dihydroxy-15-(2-hydroxyacetyl)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70537921
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 70018719

Frequently Asked Questions

What is the IUPAC name of (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The IUPAC name of (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 59526574) is (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.
What is the SMILES notation for (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The canonical SMILES for (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CC1=C[C@@H]2C(C(O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)O)[C@@]2(C)C/C(=C/O)C(=O)C=C12.
What is the InChIKey of (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
The InChIKey is DOFHNRRSZOWIES-LZSXRDNESA-N. The full InChI is InChI=1S/C22H28O6/c1-11-6-13-14-4-5-22(28,19(26)27)21(14,3)9-17(25)18(13)20(2)8-12(10-23)16(24)7-15(11)20/h6-7,10,13-14,17-18,23,25,28H,4-5,8-9H2,1-3H3,(H,26,27)/b12-10-/t13-,14-,17?,18?,20-,21-,22-/m0/s1.
What are the key properties of (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?
(2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.52, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-2-(hydroxymethylidene)-6,10,13-trimethyl-3-oxo-1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 59526574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).