[(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H30O4 — CID 91427008

IUPAC[(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=C(CCC(=O)C4)C3CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11,18,20-21H,5-10,12H2,1-4H3/t18?,20?,21?,22-,23?/m0/s1
InChIKeyOMHXKPKSLLNZLB-OKLQDUTPSA-N
MW370.49 g/mol
LogP4.33
Rot. Bonds2

About [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 91427008) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID91427008
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name[(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=C(CCC(=O)C4)C3CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11,18,20-21H,5-10,12H2,1-4H3/t18?,20?,21?,22-,23?/m0/s1
InChIKeyOMHXKPKSLLNZLB-OKLQDUTPSA-N
XLogP4.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;benzene-1,4-diol
CID 70432189
[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 22295673
(17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl) acetate
CID 624302
[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 22295672
(17-acetyl-6,10,13-trimethyl-3-propan-2-yloxy-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 4585627
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714
[(8S,9R,10R,13S,14R,17S)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124858694
methyl (10R,13S,17S)-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59048312
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 101434478
[(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 118988645

Frequently Asked Questions

What is the IUPAC name of [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 91427008) is [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=C(CCC(=O)C4)C3CC[C@@]21C.
What is the InChIKey of [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is OMHXKPKSLLNZLB-OKLQDUTPSA-N. The full InChI is InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11,18,20-21H,5-10,12H2,1-4H3/t18?,20?,21?,22-,23?/m0/s1.
What are the key properties of [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 370.49 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 91427008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).