[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate

C22H32O4 — CID 134338068

IUPAC[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H32O4/c1-13-11-16(24)12-15-5-6-17-18-8-10-22(25,26-14(2)23)20(18,3)9-7-19(17)21(13,15)4/h11,15,17-19,25H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyQJOJDLYLUKDPAU-QWQRBHLCSA-N
MW360.49 g/mol
LogP4.02
Rot. Bonds1

About [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate

[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 134338068) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID134338068
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H32O4/c1-13-11-16(24)12-15-5-6-17-18-8-10-22(25,26-14(2)23)20(18,3)9-7-19(17)21(13,15)4/h11,15,17-19,25H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1
InChIKeyQJOJDLYLUKDPAU-QWQRBHLCSA-N
XLogP4.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(5S,8S,9S,10S,13S,14S)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67719936
17-hydroxy-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579666
[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 134934918
(5S,8R,9S,10S,13R,14S)-13-(hydroxymethyl)-1,10-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141443642
[(5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11875947
(10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 540888
[2-[(5R,8R,9S,10R,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970506
[(1R,3aS,3bR,5aR,9aS,9bS,11aS)-1,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 76969708
[(8R,9R,10S,13S,14S)-2-bromo-10,13,17-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67872141
[(8R,9S,10R,13S,14S,17R)-17-acetyl-1,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
CID 70495207
(8S,9S,10S,13R,14S)-1,16-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 21252246
(8R,9S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91291163

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate (CID 134338068) is [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C(C)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is QJOJDLYLUKDPAU-QWQRBHLCSA-N. The full InChI is InChI=1S/C22H32O4/c1-13-11-16(24)12-15-5-6-17-18-8-10-22(25,26-14(2)23)20(18,3)9-7-19(17)21(13,15)4/h11,15,17-19,25H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1.
What are the key properties of [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate?
[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 134338068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).