(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol

C21H32O2 — CID 142985410

IUPAC(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol
SMILESCO[C@@H]1CCC2C3CCC4=C(C)CC=CC4(C)C3C(O)CC21C
InChIInChI=1S/C21H32O2/c1-13-6-5-11-20(2)15(13)8-7-14-16-9-10-18(23-4)21(16,3)12-17(22)19(14)20/h5,11,14,16-19,22H,6-10,12H2,1-4H3/t14?,16?,17?,18-,19?,20?,21?/m1/s1
InChIKeyNHBTWXFENHQLTJ-GDDDMTNASA-N
MW316.49 g/mol
LogP4.49
Rot. Bonds1

About (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol

(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol (PubChem CID 142985410) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

Compound Name(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol
PubChem CID142985410
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol
SMILESCO[C@@H]1CCC2C3CCC4=C(C)CC=CC4(C)C3C(O)CC21C
InChIInChI=1S/C21H32O2/c1-13-6-5-11-20(2)15(13)8-7-14-16-9-10-18(23-4)21(16,3)12-17(22)19(14)20/h5,11,14,16-19,22H,6-10,12H2,1-4H3/t14?,16?,17?,18-,19?,20?,21?/m1/s1
InChIKeyNHBTWXFENHQLTJ-GDDDMTNASA-N
XLogP4.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-hydroxypropan-2-one;(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol
CID 142985409
(8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69348820
methyl 2-[(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 21124138
acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 143220841
11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142109511
(2R,3S,5S,8S,9S,10R,11S,13S,14S,17S)-11,17-dimethoxy-2,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 139407828
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668
1-[(8S,10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methoxyethanone
CID 145221616
(2S,8R,9S,10R,13S,14S,17S)-2-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10471150
(10R,11S,13S,17S)-17-[(dimethylamino)methyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 129187261
2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 22826515
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686

Frequently Asked Questions

What is the IUPAC name of (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol?
The IUPAC name of (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol (CID 142985410) is (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol.
What is the SMILES notation for (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol?
The canonical SMILES for (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol is CO[C@@H]1CCC2C3CCC4=C(C)CC=CC4(C)C3C(O)CC21C.
What is the InChIKey of (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol?
The InChIKey is NHBTWXFENHQLTJ-GDDDMTNASA-N. The full InChI is InChI=1S/C21H32O2/c1-13-6-5-11-20(2)15(13)8-7-14-16-9-10-18(23-4)21(16,3)12-17(22)19(14)20/h5,11,14,16-19,22H,6-10,12H2,1-4H3/t14?,16?,17?,18-,19?,20?,21?/m1/s1.
What are the key properties of (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol?
(17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 316.49 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-methoxy-4,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 142985410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).