(8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione

C22H29ClO5 — CID 57201667

IUPAC(8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione
SMILESCC1C(=O)C(=O)C=C2CC(Cl)[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C22H29ClO5/c1-11-19(27)16(25)9-12-8-15(23)18-13-5-7-22(28,17(26)10-24)20(13,2)6-4-14(18)21(11,12)3/h9,11,13-15,18,24,28H,4-8,10H2,1-3H3/t11?,13-,14-,15?,18-,20-,21-,22-/m0/s1
InChIKeyXXIWIYSGMQAGNI-AYURGABASA-N
MW408.92 g/mol
LogP2.45
Rot. Bonds2

About (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione

(8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione (PubChem CID 57201667) has the molecular formula C22H29ClO5 and a molecular weight of 408.92 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione
PubChem CID57201667
Molecular FormulaC22H29ClO5
Molecular Weight408.92 g/mol
Exact Mass408.17
IUPAC Name(8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione
SMILESCC1C(=O)C(=O)C=C2CC(Cl)[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC[C@@H]3[C@]21C
InChIInChI=1S/C22H29ClO5/c1-11-19(27)16(25)9-12-8-15(23)18-13-5-7-22(28,17(26)10-24)20(13,2)6-4-14(18)21(11,12)3/h9,11,13-15,18,24,28H,4-8,10H2,1-3H3/t11?,13-,14-,15?,18-,20-,21-,22-/m0/s1
InChIKeyXXIWIYSGMQAGNI-AYURGABASA-N
XLogP2.45
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione with MolForge

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Related Compounds

(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
10-(chloromethyl)-17-hydroxy-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 632389
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 56990455
2-hydroxy-1-[(17R)-1,3,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134610980
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22815956
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2-ditritio-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 131884446
(6R,8R,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 138394139
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 54011091
(5R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54439846
(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-9,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 129082359
(8S,9R,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-9-[(8R,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-1-yl]-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 90694328
(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
CID 57074038

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione?
The IUPAC name of (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione (CID 57201667) is (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione.
What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione?
The canonical SMILES for (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione is CC1C(=O)C(=O)C=C2CC(Cl)[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC[C@@H]3[C@]21C.
What is the InChIKey of (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione?
The InChIKey is XXIWIYSGMQAGNI-AYURGABASA-N. The full InChI is InChI=1S/C22H29ClO5/c1-11-19(27)16(25)9-12-8-15(23)18-13-5-7-22(28,17(26)10-24)20(13,2)6-4-14(18)21(11,12)3/h9,11,13-15,18,24,28H,4-8,10H2,1-3H3/t11?,13-,14-,15?,18-,20-,21-,22-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione?
(8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione has a molecular weight of 408.92 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione is sourced from PubChem (CID 57201667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).