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

C30H56F2O2 — CID 144728583

IUPACethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
SMILESCC.CC.CC.COC(=O)CCCC1CCC2C3CC(F)(F)C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C24H38F2O2.3C2H6/c1-22-14-12-19-17(15-24(25,26)20-8-4-5-13-23(19,20)2)18(22)11-10-16(22)7-6-9-21(27)28-3;3*1-2/h16-20H,4-15H2,1-3H3;3*1-2H3
InChIKeyBEXCPBBYOFCZEE-UHFFFAOYSA-N
MW486.77 g/mol
LogP9.70
Rot. Bonds4

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

ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate (PubChem CID 144728583) has the molecular formula C30H56F2O2 and a molecular weight of 486.77 g/mol. Its IUPAC name is ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate.

Molecular Properties

Compound Nameethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
PubChem CID144728583
Molecular FormulaC30H56F2O2
Molecular Weight486.77 g/mol
Exact Mass486.42
IUPAC Nameethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
SMILESCC.CC.CC.COC(=O)CCCC1CCC2C3CC(F)(F)C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C24H38F2O2.3C2H6/c1-22-14-12-19-17(15-24(25,26)20-8-4-5-13-23(19,20)2)18(22)11-10-16(22)7-6-9-21(27)28-3;3*1-2/h16-20H,4-15H2,1-3H3;3*1-2H3
InChIKeyBEXCPBBYOFCZEE-UHFFFAOYSA-N
XLogP9.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

methyl 4-(2-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 153399304
methyl 4-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 167490648
ethane;methyl 4-[(6E)-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]butanoate
CID 145410535
methyl 4-(7-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 129255905
ethane;methane;methyl 4-(3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 169122326
methyl 4-[(6E)-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]butanoate
CID 129310458
methyl 4-[(6E,10R,13R,17S)-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]butanoate
CID 131999456
ethane;methane;methyl 4-[(5R,8S,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 145177732
bis(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)butanoic acid);ethane
CID 143727484
2-azidoethyl 4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 126641247
5-(4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-one
CID 153399297
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-6,6-difluoro-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434163

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate?
The IUPAC name of ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate (CID 144728583) is ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate.
What is the SMILES notation for ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate?
The canonical SMILES for ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate is CC.CC.CC.COC(=O)CCCC1CCC2C3CC(F)(F)C4CCCCC4(C)C3CCC12C.
What is the InChIKey of ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate?
The InChIKey is BEXCPBBYOFCZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2O2.3C2H6/c1-22-14-12-19-17(15-24(25,26)20-8-4-5-13-23(19,20)2)18(22)11-10-16(22)7-6-9-21(27)28-3;3*1-2/h16-20H,4-15H2,1-3H3;3*1-2H3.
What are the key properties of ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate?
ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate has a molecular weight of 486.77 g/mol, XLogP of 9.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate is sourced from PubChem (CID 144728583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).