methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate

C21H34O4 — CID 67601560

IUPACmethyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O4/c1-19-12-10-16-14(15(19)8-9-17(19)18(22)25-3)7-6-13-5-4-11-21(23,24)20(13,16)2/h13-17,23-24H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,19-,20-/m0/s1
InChIKeyZHOVQCWDEWLHNV-WQBJWTDHSA-N
MW350.50 g/mol
LogP3.50
Rot. Bonds1

About methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate

methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 67601560) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
PubChem CID67601560
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O4/c1-19-12-10-16-14(15(19)8-9-17(19)18(22)25-3)7-6-13-5-4-11-21(23,24)20(13,16)2/h13-17,23-24H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,19-,20-/m0/s1
InChIKeyZHOVQCWDEWLHNV-WQBJWTDHSA-N
XLogP3.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

methyl (5R,8R,9S,10S,13S,14R,17R)-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 125028363
methyl (8R,9S,10S,13S,14S)-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 54379102
methyl (5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate;hydrochloride
CID 172843637
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
methyl (3S,5S,10S,13S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 91749355
2-[(2R)-2-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid
CID 70566821
(4R)-4-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69174338
[(5S,8S,9S,10S,13S,14S,17S)-1-acetyloxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 70356011
1,1-dihydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-2H-cyclopenta[a]phenanthren-17-one
CID 23498436
1-[(8R,9R,10R,13S,14S,17S)-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 58853049
(8R,9S,10S,13S,14S,17R)-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 70568002

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 67601560) is methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC(O)(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is ZHOVQCWDEWLHNV-WQBJWTDHSA-N. The full InChI is InChI=1S/C21H34O4/c1-19-12-10-16-14(15(19)8-9-17(19)18(22)25-3)7-6-13-5-4-11-21(23,24)20(13,16)2/h13-17,23-24H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,19-,20-/m0/s1.
What are the key properties of methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate?
methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,9S,10S,13S,14S,17S)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 67601560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).