(2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H34O3 — CID 125035920

IUPAC(2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2[C@H](O)C[C@]2(C)[C@H]3CC[C@]2(C)O)CC1=O
InChIInChI=1S/C21H34O3/c1-12-10-19(2)13(9-16(12)22)5-6-14-15-7-8-21(4,24)20(15,3)11-17(23)18(14)19/h12-15,17-18,23-24H,5-11H2,1-4H3/t12-,13+,14-,15+,17-,18+,19+,20-,21+/m1/s1
InChIKeySFKLNBOMRUIZOU-PDEDQIIKSA-N
MW334.50 g/mol
LogP3.57
Rot. Bonds

About (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 125035920) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID125035920
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2[C@H](O)C[C@]2(C)[C@H]3CC[C@]2(C)O)CC1=O
InChIInChI=1S/C21H34O3/c1-12-10-19(2)13(9-16(12)22)5-6-14-15-7-8-21(4,24)20(15,3)11-17(23)18(14)19/h12-15,17-18,23-24H,5-11H2,1-4H3/t12-,13+,14-,15+,17-,18+,19+,20-,21+/m1/s1
InChIKeySFKLNBOMRUIZOU-PDEDQIIKSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5R,8S,9S,10S,11R,13S,14S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-11,17-diol
CID 99574892
(8S,9S,10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 57375778
17-(2-chloroethynyl)-17-hydroxy-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 5105189
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(2R,5R,8S,9R,10S,13S,14S,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7093871
(2R,5R,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876482
(2R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876481
(5S,8S,9S,10S,11S,13S,14S,17S)-11,17-dihydroxy-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 91873476
1,2,17-trihydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 21015402
2-[(5S,8R,9S,10S,13S,14S,17R)-17-acetyl-2,10,13-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 22819510
(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67848477
(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2-(methoxymethyl)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99574204

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 125035920) is (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@H]2[C@H](O)C[C@]2(C)[C@H]3CC[C@]2(C)O)CC1=O.
What is the InChIKey of (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is SFKLNBOMRUIZOU-PDEDQIIKSA-N. The full InChI is InChI=1S/C21H34O3/c1-12-10-19(2)13(9-16(12)22)5-6-14-15-7-8-21(4,24)20(15,3)11-17(23)18(14)19/h12-15,17-18,23-24H,5-11H2,1-4H3/t12-,13+,14-,15+,17-,18+,19+,20-,21+/m1/s1.
What are the key properties of (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 334.50 g/mol, XLogP of 3.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8R,9R,10S,11R,13R,14S,17S)-11,17-dihydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 125035920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).