(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

C22H36O3 — CID 99574204

IUPAC(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
SMILESCOC[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O
InChIInChI=1S/C22H36O3/c1-20-12-14(13-25-4)19(23)11-15(20)5-6-16-17(20)7-9-21(2)18(16)8-10-22(21,3)24/h14-18,24H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,20+,21+,22+/m1/s1
InChIKeyWACMAERIMWMBMZ-PFJVNDLRSA-N
MW348.53 g/mol
LogP4.22
Rot. Bonds2

About (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

(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 (PubChem CID 99574204) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99574204
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(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
SMILESCOC[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O
InChIInChI=1S/C22H36O3/c1-20-12-14(13-25-4)19(23)11-15(20)5-6-16-17(20)7-9-21(2)18(16)8-10-22(21,3)24/h14-18,24H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,20+,21+,22+/m1/s1
InChIKeyWACMAERIMWMBMZ-PFJVNDLRSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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 4537907
(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
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(2Z)-17-hydroxy-2-(methoxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91701109
[(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67872141
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
(2R,5R,8R,9S,10S,13S,14S,17S)-3-hydrazinylidene-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 129449305
(2E,5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903414
(2Z)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3034293
(2Z,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99575088

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C)O)CC1=O.
What is the InChIKey of (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?
The InChIKey is WACMAERIMWMBMZ-PFJVNDLRSA-N. The full InChI is InChI=1S/C22H36O3/c1-20-12-14(13-25-4)19(23)11-15(20)5-6-16-17(20)7-9-21(2)18(16)8-10-22(21,3)24/h14-18,24H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,20+,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.53 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99574204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).