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

C23H38O3 — CID 129255905

IUPACmethyl 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
SMILESCOC(=O)CCCC1CCC2C3C(O)CC4CCCCC4C3CCC12C
InChIInChI=1S/C23H38O3/c1-23-13-12-18-17-8-4-3-6-15(17)14-20(24)22(18)19(23)11-10-16(23)7-5-9-21(25)26-2/h15-20,22,24H,3-14H2,1-2H3
InChIKeySWDXACNDXNTORE-UHFFFAOYSA-N
MW362.55 g/mol
LogP4.96
Rot. Bonds4

About 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

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 (PubChem CID 129255905) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID129255905
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Namemethyl 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
SMILESCOC(=O)CCCC1CCC2C3C(O)CC4CCCCC4C3CCC12C
InChIInChI=1S/C23H38O3/c1-23-13-12-18-17-8-4-3-6-15(17)14-20(24)22(18)19(23)11-10-16(23)7-5-9-21(25)26-2/h15-20,22,24H,3-14H2,1-2H3
InChIKeySWDXACNDXNTORE-UHFFFAOYSA-N
XLogP4.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

4-(7,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-N-ethylbutanamide
CID 145049861
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
methyl 3-[(3R,5S,7S,10S,13R,17R)-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]propanoate
CID 130196937
4-[(8S)-7-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]butanoic acid
CID 138654434
methyl 4-[(2S,3S,5S,6R,7R,10S,13R,17S)-6-ethyl-2-fluoro-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]butanoate
CID 166768153
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
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
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
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-(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
2-[4-[(8S,9R,13R,17S)-7-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]butanoylamino]ethanesulfonic acid
CID 121245681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCCC1CCC2C3C(O)CC4CCCCC4C3CCC12C.
What is the InChIKey of 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?
The InChIKey is SWDXACNDXNTORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-23-13-12-18-17-8-4-3-6-15(17)14-20(24)22(18)19(23)11-10-16(23)7-5-9-21(25)26-2/h15-20,22,24H,3-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 362.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129255905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).