(3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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

C27H44O4 — CID 144617066

IUPAC(3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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
SMILESCC[C@H]1C(OC(C)=O)C2C3CC[C@H]([C@H](C)CC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C27H44O4/c1-6-18-20-9-7-8-13-26(20,4)22-12-14-27(5)19(16(2)15-23(29)30)10-11-21(27)24(22)25(18)31-17(3)28/h16,18-22,24-25H,6-15H2,1-5H3,(H,29,30)/t16-,18-,19-,20+,21?,22?,24?,25?,26+,27-/m1/s1
InChIKeyYLYONTOQVNHNEO-OUUXCBHASA-N
MW432.65 g/mol
LogP6.32
Rot. Bonds5

About (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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

(3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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 (PubChem CID 144617066) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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.

Molecular Properties

Compound Name(3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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
PubChem CID144617066
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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
SMILESCC[C@H]1C(OC(C)=O)C2C3CC[C@H]([C@H](C)CC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12
InChIInChI=1S/C27H44O4/c1-6-18-20-9-7-8-13-26(20,4)22-12-14-27(5)19(16(2)15-23(29)30)10-11-21(27)24(22)25(18)31-17(3)28/h16,18-22,24-25H,6-15H2,1-5H3,(H,29,30)/t16-,18-,19-,20+,21?,22?,24?,25?,26+,27-/m1/s1
InChIKeyYLYONTOQVNHNEO-OUUXCBHASA-N
XLogP6.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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 with MolForge

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Related Compounds

(3R)-3-[(3R,6R,7R,10S,13R,17R)-3-acetyloxy-6-ethyl-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 139317899
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-6-ethyl-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 148534177
[(3R,6R,7R,9S,14S,17R)-7-acetyloxy-17-[(2R)-1-cyanopropan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369706
(6R,7R,8S,9S,14S)-6-ethyl-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142450718
[(3R,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-6-oxohexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 121359073
methyl 4-(7-acetyloxy-6-ethyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 123442004
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(2R)-7-cyanoheptan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 145089785
(6R)-6-[(6R,7R,10S,13R,17R)-6-ethyl-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]heptan-3-one
CID 177343204
methyl (4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-7-acetyloxy-6-ethyl-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 145177700
(5S,6R,7R,10S,17R)-6-ethyl-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 118549165
[(3R,5S,6R,7R,10S,13R)-7-acetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131966526
(3R)-3-[(3R,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 129125280

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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?
The IUPAC name of (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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 144617066) is (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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.
What is the SMILES notation for (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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?
The canonical SMILES for (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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 is CC[C@H]1C(OC(C)=O)C2C3CC[C@H]([C@H](C)CC(=O)O)[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.
What is the InChIKey of (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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?
The InChIKey is YLYONTOQVNHNEO-OUUXCBHASA-N. The full InChI is InChI=1S/C27H44O4/c1-6-18-20-9-7-8-13-26(20,4)22-12-14-27(5)19(16(2)15-23(29)30)10-11-21(27)24(22)25(18)31-17(3)28/h16,18-22,24-25H,6-15H2,1-5H3,(H,29,30)/t16-,18-,19-,20+,21?,22?,24?,25?,26+,27-/m1/s1.
What are the key properties of (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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?
(3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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 has a molecular weight of 432.65 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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 is sourced from PubChem (CID 144617066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).