(8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C20H31ClO2 — CID 132544870

IUPAC(8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]1(CO)CCC2=C1CC[C@H]1[C@H]2CCC2C(Cl)C(O)CC[C@@]21C
InChIInChI=1S/C20H31ClO2/c1-19(11-22)9-7-13-12-3-4-16-18(21)17(23)8-10-20(16,2)15(12)6-5-14(13)19/h12,15-18,22-23H,3-11H2,1-2H3/t12-,15-,16?,17?,18?,19+,20+/m0/s1
InChIKeyUKCSGWKTDSXRLJ-UHRWWUIISA-N
MW338.92 g/mol
LogP4.28
Rot. Bonds1

About (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 132544870) has the molecular formula C20H31ClO2 and a molecular weight of 338.92 g/mol. Its IUPAC name is (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID132544870
Molecular FormulaC20H31ClO2
Molecular Weight338.92 g/mol
Exact Mass338.20
IUPAC Name(8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]1(CO)CCC2=C1CC[C@H]1[C@H]2CCC2C(Cl)C(O)CC[C@@]21C
InChIInChI=1S/C20H31ClO2/c1-19(11-22)9-7-13-12-3-4-16-18(21)17(23)8-10-20(16,2)15(12)6-5-14(13)19/h12,15-18,22-23H,3-11H2,1-2H3/t12-,15-,16?,17?,18?,19+,20+/m0/s1
InChIKeyUKCSGWKTDSXRLJ-UHRWWUIISA-N
XLogP4.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.92
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

17-(hydroxymethyl)-2,10,17-trimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163179103
(3R,5R,8R,9S,10R,13S,14S)-4-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14299629
(8R,9S,10R,17S)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379805
(8R,9S,10R)-17-(hydroxymethyl)-10,17-dimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 171379801
[(3S,5R,8R,9S,10R)-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868190
(1R,2R,5S)-6-ethyl-5-methylbicyclo[3.1.0]hexan-2-ol
CID 143252497
(3R,5R,8R,9S,10S)-10,17,17-trimethylspiro[1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]
CID 25422316
17-ethyl-17-methyl-2,6,7,8,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4041992
2-(4-chloro-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylidene-4-oxoheptanoic acid
CID 71346244
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
[(Z)-1-[(5S,8R,9R,10S)-10,17,17-trimethyl-4,5,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl]ethylideneamino]urea
CID 7329244

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 132544870) is (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]1(CO)CCC2=C1CC[C@H]1[C@H]2CCC2C(Cl)C(O)CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is UKCSGWKTDSXRLJ-UHRWWUIISA-N. The full InChI is InChI=1S/C20H31ClO2/c1-19(11-22)9-7-13-12-3-4-16-18(21)17(23)8-10-20(16,2)15(12)6-5-14(13)19/h12,15-18,22-23H,3-11H2,1-2H3/t12-,15-,16?,17?,18?,19+,20+/m0/s1.
What are the key properties of (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 338.92 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,17S)-4-chloro-17-(hydroxymethyl)-10,17-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 132544870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).