methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C21H32O3 — CID 124910558

IUPACmethyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C=C[C@@]21C
InChIInChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h9,11,13-18,22H,4-8,10,12H2,1-3H3/t13-,14+,15+,16+,17+,18-,20-,21-/m0/s1
InChIKeyWXPAHLRADIKIAI-GNFVNJEZSA-N
MW332.48 g/mol
LogP3.96
Rot. Bonds1

About methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 124910558) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID124910558
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C=C[C@@]21C
InChIInChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h9,11,13-18,22H,4-8,10,12H2,1-3H3/t13-,14+,15+,16+,17+,18-,20-,21-/m0/s1
InChIKeyWXPAHLRADIKIAI-GNFVNJEZSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5S,8R,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030060
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70583998
(4R)-4-[(3S,5R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155747359
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144
tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640690
methyl (8S,9R,10S,13S,14S)-11-(cyclopentylamino)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70501256
methyl (2R)-2-[(3S,5S,8S,9R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 125031623
methyl 2-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate
CID 3401652
methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 90350198
1-[(3R,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 100932874
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 124910558) is methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C=C[C@@]21C.
What is the InChIKey of methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is WXPAHLRADIKIAI-GNFVNJEZSA-N. The full InChI is InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h9,11,13-18,22H,4-8,10,12H2,1-3H3/t13-,14+,15+,16+,17+,18-,20-,21-/m0/s1.
What are the key properties of methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 124910558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).