methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C28H44O4 — CID 142308007

IUPACmethyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(=C=O)C2C(CC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)OC)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H44O4/c1-6-19-20(16-29)26-22-9-8-21(17(2)7-10-25(31)32-5)27(22,3)14-12-23(26)28(4)13-11-18(30)15-24(19)28/h17-19,21-24,26,30H,6-15H2,1-5H3/t17-,18-,19+,21-,22-,23?,24+,26?,27-,28-/m1/s1
InChIKeyFXTGFCBRZPUNAS-FJOGELANSA-N
MW444.66 g/mol
LogP5.60
Rot. Bonds5

About methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 142308007) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID142308007
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Namemethyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1C(=C=O)C2C(CC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)OC)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C28H44O4/c1-6-19-20(16-29)26-22-9-8-21(17(2)7-10-25(31)32-5)27(22,3)14-12-23(26)28(4)13-11-18(30)15-24(19)28/h17-19,21-24,26,30H,6-15H2,1-5H3/t17-,18-,19+,21-,22-,23?,24+,26?,27-,28-/m1/s1
InChIKeyFXTGFCBRZPUNAS-FJOGELANSA-N
XLogP5.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11897851
ethyl (4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 131999468
methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11327989
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 140840956
methyl (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 142450697
methyl (4R)-4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 144967382
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11102134
methyl (4R)-4-[(3R,6R,7R,10S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 121374023
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138656276
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14445280
methyl (4R)-4-[(3R,5S,6S,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138958086

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 142308007) is methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC[C@H]1C(=C=O)C2C(CC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCC(=O)OC)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is FXTGFCBRZPUNAS-FJOGELANSA-N. The full InChI is InChI=1S/C28H44O4/c1-6-19-20(16-29)26-22-9-8-21(17(2)7-10-25(31)32-5)27(22,3)14-12-23(26)28(4)13-11-18(30)15-24(19)28/h17-19,21-24,26,30H,6-15H2,1-5H3/t17-,18-,19+,21-,22-,23?,24+,26?,27-,28-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 444.66 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 142308007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).