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

C21H34O2 — CID 21139694

IUPAC(8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(O)CC[C@@H]32)C(C)C1=O
InChIInChI=1S/C21H34O2/c1-12-11-21(4)15(13(2)19(12)23)6-5-14-16-7-8-18(22)20(16,3)10-9-17(14)21/h12-18,22H,5-11H2,1-4H3/t12?,13?,14-,15?,16-,17-,18?,20-,21-/m0/s1
InChIKeyLTSAOCQGQGGOLK-XGUFTBRHSA-N
MW318.50 g/mol
LogP4.45
Rot. Bonds

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

(8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 21139694) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID21139694
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(O)CC[C@@H]32)C(C)C1=O
InChIInChI=1S/C21H34O2/c1-12-11-21(4)15(13(2)19(12)23)6-5-14-16-7-8-18(22)20(16,3)10-9-17(14)21/h12-18,22H,5-11H2,1-4H3/t12?,13?,14-,15?,16-,17-,18?,20-,21-/m0/s1
InChIKeyLTSAOCQGQGGOLK-XGUFTBRHSA-N
XLogP4.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
(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
(3R,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-one
CID 171344182
(2S,3E,5S,8S,9S,10S,13S,14S,17S)-3-[(Z)-[(2R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99568972
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(2R,5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-2,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99573479
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(8R,9S,10R,13S,14S,17S)-2,4-dibromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 154179210
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 21139694) is (8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC1C[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(O)CC[C@@H]32)C(C)C1=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LTSAOCQGQGGOLK-XGUFTBRHSA-N. The full InChI is InChI=1S/C21H34O2/c1-12-11-21(4)15(13(2)19(12)23)6-5-14-16-7-8-18(22)20(16,3)10-9-17(14)21/h12-18,22H,5-11H2,1-4H3/t12?,13?,14-,15?,16-,17-,18?,20-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 318.50 g/mol, XLogP of 4.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-hydroxy-2,4,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 21139694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).