(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

C22H30O6 — CID 70844786

IUPAC(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
SMILESC[C@@H]1CC2[C@@H]3CCC4=CC(=O)/C(=C\O)C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C22H30O6/c1-11-6-15-14-5-4-13-7-16(24)12(10-23)8-20(13,2)18(14)17(25)9-21(15,3)22(11,28)19(26)27/h7,10-11,14-15,17-18,23,25,28H,4-6,8-9H2,1-3H3,(H,26,27)/b12-10-/t11-,14+,15?,17?,18?,20+,21+,22+/m1/s1
InChIKeyRNRSHGUNFWKPQI-SGJWRANESA-N
MW390.48 g/mol
LogP2.60
Rot. Bonds1

About (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

(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 (PubChem CID 70844786) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70844786
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name(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
SMILESC[C@@H]1CC2[C@@H]3CCC4=CC(=O)/C(=C\O)C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIInChI=1S/C22H30O6/c1-11-6-15-14-5-4-13-7-16(24)12(10-23)8-20(13,2)18(14)17(25)9-21(15,3)22(11,28)19(26)27/h7,10-11,14-15,17-18,23,25,28H,4-6,8-9H2,1-3H3,(H,26,27)/b12-10-/t11-,14+,15?,17?,18?,20+,21+,22+/m1/s1
InChIKeyRNRSHGUNFWKPQI-SGJWRANESA-N
XLogP2.60
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.60
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,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 with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,16S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22821923
(8S,9S,10R,13S,14S,17R)-1,2-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18601895
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 67841175
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150
(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
propan-2-yl (10R,13S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
CID 158298728
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-17,20-dihydroxy-2,16,18-trimethyl-7-piperidin-4-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 119081372
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(6-chloro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 11049504
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
1-[(1S,2R,13S,14S,16R,17R,18S,20S)-7-(2-fluoro-3-pyridinyl)-17,20-dihydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone
CID 10907172

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC2[C@@H]3CCC4=CC(=O)/C(=C\O)C[C@]4(C)C3C(O)C[C@]2(C)[C@@]1(O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is RNRSHGUNFWKPQI-SGJWRANESA-N. The full InChI is InChI=1S/C22H30O6/c1-11-6-15-14-5-4-13-7-16(24)12(10-23)8-20(13,2)18(14)17(25)9-21(15,3)22(11,28)19(26)27/h7,10-11,14-15,17-18,23,25,28H,4-6,8-9H2,1-3H3,(H,26,27)/b12-10-/t11-,14+,15?,17?,18?,20+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.48 g/mol, XLogP of 2.60, 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,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 is sourced from PubChem (CID 70844786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).