[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C22H30O5 — CID 125031117

IUPAC[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@H]2OC(C)=O
InChIInChI=1S/C22H30O5/c1-12(23)26-20-11-17-14(10-19(20)25)4-5-16-15(17)8-9-22(3)18(16)6-7-21(22)27-13(2)24/h10,15-18,20-21H,4-9,11H2,1-3H3/t15-,16+,17-,18+,20+,21+,22-/m0/s1
InChIKeyLTUDQVYYMMOMDZ-CZLQCDLFSA-N
MW374.48 g/mol
LogP3.60
Rot. Bonds2

About [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 125031117) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID125031117
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@H]2OC(C)=O
InChIInChI=1S/C22H30O5/c1-12(23)26-20-11-17-14(10-19(20)25)4-5-16-15(17)8-9-22(3)18(16)6-7-21(22)27-13(2)24/h10,15-18,20-21H,4-9,11H2,1-3H3/t15-,16+,17-,18+,20+,21+,22-/m0/s1
InChIKeyLTUDQVYYMMOMDZ-CZLQCDLFSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 56639338
(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45376132
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
CID 5144129
[(5aS,6S,8aS)-5a-methyl-3,3a,3b,4,5,6,7,8,8a,8b,9,10-dodecahydro-2H-indeno[5,4-e]indol-6-yl] acetate
CID 23267717
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 23621077
(2R)-17-hydroxy-2,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14170
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57376087
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
[(8S,9S,10S,13S,14S,17R)-10-fluoro-13-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 15125810
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246

Frequently Asked Questions

What is the IUPAC name of [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 125031117) is [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@H]2OC(C)=O.
What is the InChIKey of [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is LTUDQVYYMMOMDZ-CZLQCDLFSA-N. The full InChI is InChI=1S/C22H30O5/c1-12(23)26-20-11-17-14(10-19(20)25)4-5-16-15(17)8-9-22(3)18(16)6-7-21(22)27-13(2)24/h10,15-18,20-21H,4-9,11H2,1-3H3/t15-,16+,17-,18+,20+,21+,22-/m0/s1.
What are the key properties of [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,8R,9S,10R,13S,14R,17R)-2-acetyloxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 125031117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).