[(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

C22H32O4 — CID 70605705

IUPAC[(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12C(=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]31)CC(=O)C[C@H]2C
InChIInChI=1S/C22H32O4/c1-13-10-16(24)11-15-4-5-17-18-6-7-20(25)21(18,3)9-8-19(17)22(13,15)12-26-14(2)23/h4,13,17-20,25H,5-12H2,1-3H3/t13-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyZABNPLSPKFLEDZ-JTIIFYKTSA-N
MW360.49 g/mol
LogP3.67
Rot. Bonds2

About [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

[(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 70605705) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID70605705
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12C(=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]31)CC(=O)C[C@H]2C
InChIInChI=1S/C22H32O4/c1-13-10-16(24)11-15-4-5-17-18-6-7-20(25)21(18,3)9-8-19(17)22(13,15)12-26-14(2)23/h4,13,17-20,25H,5-12H2,1-3H3/t13-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyZABNPLSPKFLEDZ-JTIIFYKTSA-N
XLogP3.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

(1S,8R,9S,10S,13S,14S,17S)-1,13-dimethyl-17-trimethylsilyloxy-10-(trimethylsilyloxymethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22806867
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
(1R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70606520
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(8R,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
[(4S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 68781188
sodium [(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
CID 169433551
(3S,10R,13S,17S)-10-(2-chloroethenyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 91294773

Frequently Asked Questions

What is the IUPAC name of [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (CID 70605705) is [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@]12C(=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]31)CC(=O)C[C@H]2C.
What is the InChIKey of [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is ZABNPLSPKFLEDZ-JTIIFYKTSA-N. The full InChI is InChI=1S/C22H32O4/c1-13-10-16(24)11-15-4-5-17-18-6-7-20(25)21(18,3)9-8-19(17)22(13,15)12-26-14(2)23/h4,13,17-20,25H,5-12H2,1-3H3/t13-,17+,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
[(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 360.49 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 70605705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).