(3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid

C25H36O5 — CID 166677949

IUPAC(3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESCC(=O)O[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CC(=O)O)CC[C@H]3[C@H]12
InChIInChI=1S/C25H36O5/c1-14(11-22(28)29)18-5-6-19-23-20(8-10-25(18,19)4)24(3)9-7-17(27)12-16(24)13-21(23)30-15(2)26/h12,14,18-21,23H,5-11,13H2,1-4H3,(H,28,29)/t14-,18-,19+,20+,21-,23+,24+,25-/m1/s1
InChIKeyXHIODQVAEVEGKA-PTMFAVSDSA-N
MW416.56 g/mol
LogP4.79
Rot. Bonds4

About (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid

(3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid (PubChem CID 166677949) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
PubChem CID166677949
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESCC(=O)O[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CC(=O)O)CC[C@H]3[C@H]12
InChIInChI=1S/C25H36O5/c1-14(11-22(28)29)18-5-6-19-23-20(8-10-25(18,19)4)24(3)9-7-17(27)12-16(24)13-21(23)30-15(2)26/h12,14,18-21,23H,5-11,13H2,1-4H3,(H,28,29)/t14-,18-,19+,20+,21-,23+,24+,25-/m1/s1
InChIKeyXHIODQVAEVEGKA-PTMFAVSDSA-N
XLogP4.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid with MolForge

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Related Compounds

[(7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 166678010
[(7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[[(1R)-1-(5-chlorothiophen-2-yl)propyl]amino]-4-oxobutan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 166678012
(4R)-4-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121326851
(7R,8R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125031320
(8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69132291
methyl 4-(7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 14077681
(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138629148
7,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22620839
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5284267
acetic acid;(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 86745918
(2S)-2-[(7R,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87708869
(2S)-2-[(7S,8S,9S,10R,13S,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 176936754

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The IUPAC name of (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid (CID 166677949) is (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The canonical SMILES for (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid is CC(=O)O[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CC(=O)O)CC[C@H]3[C@H]12.
What is the InChIKey of (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The InChIKey is XHIODQVAEVEGKA-PTMFAVSDSA-N. The full InChI is InChI=1S/C25H36O5/c1-14(11-22(28)29)18-5-6-19-23-20(8-10-25(18,19)4)24(3)9-7-17(27)12-16(24)13-21(23)30-15(2)26/h12,14,18-21,23H,5-11,13H2,1-4H3,(H,28,29)/t14-,18-,19+,20+,21-,23+,24+,25-/m1/s1.
What are the key properties of (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
(3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid has a molecular weight of 416.56 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid is sourced from PubChem (CID 166677949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).