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

C25H40O3 — CID 145266194

IUPACmethyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3CC(=O)C4CCCCC4(C)C3CCC21C
InChIInChI=1S/C25H40O3/c1-16(8-11-23(27)28-4)18-9-10-19-17-15-22(26)21-7-5-6-13-24(21,2)20(17)12-14-25(18,19)3/h16-21H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21?,24?,25?/m1/s1
InChIKeyMBCBWBZAPJVBHI-PVWJHDBMSA-N
MW388.59 g/mol
LogP5.80
Rot. Bonds4

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

methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 145266194) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
PubChem CID145266194
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Namemethyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3CC(=O)C4CCCCC4(C)C3CCC21C
InChIInChI=1S/C25H40O3/c1-16(8-11-23(27)28-4)18-9-10-19-17-15-22(26)21-7-5-6-13-24(21,2)20(17)12-14-25(18,19)3/h16-21H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21?,24?,25?/m1/s1
InChIKeyMBCBWBZAPJVBHI-PVWJHDBMSA-N
XLogP5.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (4R)-4-[(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 167344834
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 14237015
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
(13R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145410559
(8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 174558644
ethane;methyl (4R)-4-(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 145213930
methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341
(8R,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 126968866
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233
methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640827

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?
The IUPAC name of methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate (CID 145266194) is methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.
What is the SMILES notation for methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?
The canonical SMILES for methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate is COC(=O)CC[C@@H](C)C1CCC2C3CC(=O)C4CCCCC4(C)C3CCC21C.
What is the InChIKey of methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?
The InChIKey is MBCBWBZAPJVBHI-PVWJHDBMSA-N. The full InChI is InChI=1S/C25H40O3/c1-16(8-11-23(27)28-4)18-9-10-19-17-15-22(26)21-7-5-6-13-24(21,2)20(17)12-14-25(18,19)3/h16-21H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21?,24?,25?/m1/s1.
What are the key properties of methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?
methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 388.59 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 145266194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).