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

C23H32O5 — CID 67860889

IUPAC[(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3(O)[C@]21C
InChIInChI=1S/C23H32O5/c1-13(24)17-7-8-18-19-6-5-15-11-16(26)12-20(28-14(2)25)22(15,4)23(19,27)10-9-21(17,18)3/h11,17-20,27H,5-10,12H2,1-4H3/t17-,18+,19+,20?,21-,22-,23-/m1/s1
InChIKeyKJNKJMZMAXQPLA-BJFKGKSZSA-N
MW388.50 g/mol
LogP3.38
Rot. Bonds2

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

[(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 67860889) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

Compound Name[(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
PubChem CID67860889
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
SMILESCC(=O)OC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3(O)[C@]21C
InChIInChI=1S/C23H32O5/c1-13(24)17-7-8-18-19-6-5-15-11-16(26)12-20(28-14(2)25)22(15,4)23(19,27)10-9-21(17,18)3/h11,17-20,27H,5-10,12H2,1-4H3/t17-,18+,19+,20?,21-,22-,23-/m1/s1
InChIKeyKJNKJMZMAXQPLA-BJFKGKSZSA-N
XLogP3.38
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(8S,9R,10S,13S,14S,17S)-9-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl bromide
CID 56993125
4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]oxy]-4-oxobutanoic acid
CID 174842222
[(10R,13S,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] hexanoate
CID 123150728
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-[4-[[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]oxy]phenoxy]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;hydrate
CID 90341450
(8S,9S,10S,13S,14S,17S)-17-acetyl-9,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56842101
[(8S,9R,10R,11S,13S,14S,17R)-9-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 57025529
(17-acetyl-11-acetyloxy-9-hydroxy-10-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl)methyl acetate
CID 537201
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
2-[(8S,9S,10S,13S,14S)-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethynyl acetate
CID 57109943
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
The IUPAC name of [(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate (CID 67860889) is [(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate.
What is the SMILES notation for [(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
The canonical SMILES for [(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate is CC(=O)OC1CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3(O)[C@]21C.
What is the InChIKey of [(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
The InChIKey is KJNKJMZMAXQPLA-BJFKGKSZSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(24)17-7-8-18-19-6-5-15-11-16(26)12-20(28-14(2)25)22(15,4)23(19,27)10-9-21(17,18)3/h11,17-20,27H,5-10,12H2,1-4H3/t17-,18+,19+,20?,21-,22-,23-/m1/s1.
What are the key properties of [(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate?
[(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 388.50 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10R,13S,14S,17S)-17-acetyl-9-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 67860889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).