(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione

C27H36Cl2O5 — CID 88841337

IUPAC(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
SMILESCCC(C)C1(O)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]12C
InChIInChI=1S/C27H36Cl2O5/c1-6-15(2)27(32)33-14-22(31)26(34-27)16(3)11-20-19-8-7-17-12-18(30)9-10-23(17,4)25(19,29)21(28)13-24(20,26)5/h9-10,12,15-16,19-21,32H,6-8,11,13-14H2,1-5H3/t15?,16-,19+,20+,21+,23+,24+,25+,26+,27?/m1/s1
InChIKeyMELZNIZGFJDNJU-DYYKPTJTSA-N
MW511.49 g/mol
LogP5.17
Rot. Bonds2

About (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione

(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione (PubChem CID 88841337) has the molecular formula C27H36Cl2O5 and a molecular weight of 511.49 g/mol. Its IUPAC name is (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione.

Molecular Properties

Compound Name(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
PubChem CID88841337
Molecular FormulaC27H36Cl2O5
Molecular Weight511.49 g/mol
Exact Mass510.19
IUPAC Name(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
SMILESCCC(C)C1(O)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]12C
InChIInChI=1S/C27H36Cl2O5/c1-6-15(2)27(32)33-14-22(31)26(34-27)16(3)11-20-19-8-7-17-12-18(30)9-10-23(17,4)25(19,29)21(28)13-24(20,26)5/h9-10,12,15-16,19-21,32H,6-8,11,13-14H2,1-5H3/t15?,16-,19+,20+,21+,23+,24+,25+,26+,27?/m1/s1
InChIKeyMELZNIZGFJDNJU-DYYKPTJTSA-N
XLogP5.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione with MolForge

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Related Compounds

(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9'-fluoro-2,11'-dihydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
CID 88792437
(8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793124
9,11-dichloro-17-hydroxy-10,13,17-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 3465914
(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-9'-fluoro-11'-hydroxy-10',13',16'-trimethyl-2,2-di(propan-2-yloxy)spiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione
CID 67909268
[2-[(9R,17R)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6605
[2-[(8R,9S,10S,11R,13S,14R,17S)-9,11-dichloro-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124937910
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-17-[2-[(1R)-1-ethoxyethoxy]acetyl]-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 95162347
[(8S,9R,10S,13S,14S,17R)-17-acetyl-9,11-dichloro-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70501426
[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-11,12-dichloro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 22809907
17-acetyl-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;methanol
CID 143278591
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70445548
(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11-fluoro-17-(2-fluoroacetyl)-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 22793368

Frequently Asked Questions

What is the IUPAC name of (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The IUPAC name of (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione (CID 88841337) is (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione.
What is the SMILES notation for (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The canonical SMILES for (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione is CCC(C)C1(O)OCC(=O)[C@@]2(O1)[C@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]12C.
What is the InChIKey of (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
The InChIKey is MELZNIZGFJDNJU-DYYKPTJTSA-N. The full InChI is InChI=1S/C27H36Cl2O5/c1-6-15(2)27(32)33-14-22(31)26(34-27)16(3)11-20-19-8-7-17-12-18(30)9-10-23(17,4)25(19,29)21(28)13-24(20,26)5/h9-10,12,15-16,19-21,32H,6-8,11,13-14H2,1-5H3/t15?,16-,19+,20+,21+,23+,24+,25+,26+,27?/m1/s1.
What are the key properties of (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione?
(4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione has a molecular weight of 511.49 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8'S,9'R,10'S,11'S,13'S,14'S,16'R)-2-butan-2-yl-9',11'-dichloro-2-hydroxy-10',13',16'-trimethylspiro[1,3-dioxane-4,17'-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',5-dione is sourced from PubChem (CID 88841337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).