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

C21H30O4 — CID 126969034

IUPAC[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@H]3C[C@@H](O)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H30O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19,24H,4-9,11H2,1-3H3/t14-,15+,16-,18-,19+,20+,21+/m1/s1
InChIKeyUKUUABXIPHZRPY-ZJKUDWTKSA-N
MW346.47 g/mol
LogP3.42
Rot. Bonds1

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

[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 126969034) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID126969034
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@H]3C[C@@H](O)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C21H30O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19,24H,4-9,11H2,1-3H3/t14-,15+,16-,18-,19+,20+,21+/m1/s1
InChIKeyUKUUABXIPHZRPY-ZJKUDWTKSA-N
XLogP3.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(6R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6-(trifluoromethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99574109
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
(6R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 76973615
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10925993
[(6S,8R,9R,10R,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 124921336
(6R,10R,13S,17R)-17-ethynyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976849
17-ethyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713714
17-ethenyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18331115
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[2-[(6S)-6-acetyloxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 45044635
[(6R,8R,9S,10R,13S,14S,17S)-17-acetyl-6-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172970099

Frequently Asked Questions

What is the IUPAC name of [(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 126969034) is [(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@H]3C[C@@H](O)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is UKUUABXIPHZRPY-ZJKUDWTKSA-N. The full InChI is InChI=1S/C21H30O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19,24H,4-9,11H2,1-3H3/t14-,15+,16-,18-,19+,20+,21+/m1/s1.
What are the key properties of [(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 346.47 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8S,9R,10S,13S,14S,17S)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 126969034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).