(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C21H32O4 — CID 71554027

IUPAC(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)CO)CC[C@H]4[C@@H]3CC(=O)[C@@H]2C1
InChIInChI=1S/C21H32O4/c1-20(25)7-5-13-12-6-8-21(2)16(3-4-17(21)19(24)11-22)14(12)9-18(23)15(13)10-20/h12-17,22,25H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17-,20+,21+/m1/s1
InChIKeyZKCHONOFUSJMLZ-ADJZMBRFSA-N
MW348.48 g/mol
LogP2.75
Rot. Bonds2

About (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 71554027) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID71554027
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESC[C@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)CO)CC[C@H]4[C@@H]3CC(=O)[C@@H]2C1
InChIInChI=1S/C21H32O4/c1-20(25)7-5-13-12-6-8-21(2)16(3-4-17(21)19(24)11-22)14(12)9-18(23)15(13)10-20/h12-17,22,25H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17-,20+,21+/m1/s1
InChIKeyZKCHONOFUSJMLZ-ADJZMBRFSA-N
XLogP2.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 118442636
3-hydroxy-17-(1-hydroxybut-2-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 123935495
(3R,5S,8S,9R,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 167586188
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
(3R,5S,8R,9S,10R,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-6,6-difluoro-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9S,10R,13S,14S,17R)-6,6-difluoro-3,13-dimethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9S,10R,13S,14S,17S)-6,6-difluoro-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5S,6R,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(3-hydroxyprop-1-en-2-yl)-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3R,5S,8R,9S,10R,13S,14S,17R)-3-hydroxy-3,13-dimethyl-17-prop-1-en-2-yl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 160549978
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
2-bromo-1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158242975
1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 123418989
(6S,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57039635
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
(3R,8S,10S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;methane
CID 142329984

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 71554027) is (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is C[C@]1(O)CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](C(=O)CO)CC[C@H]4[C@@H]3CC(=O)[C@@H]2C1.
What is the InChIKey of (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is ZKCHONOFUSJMLZ-ADJZMBRFSA-N. The full InChI is InChI=1S/C21H32O4/c1-20(25)7-5-13-12-6-8-21(2)16(3-4-17(21)19(24)11-22)14(12)9-18(23)15(13)10-20/h12-17,22,25H,3-11H2,1-2H3/t12-,13-,14-,15-,16+,17-,20+,21+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 348.48 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-3,13-dimethyl-1,2,4,5,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 71554027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).