[(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H32O3 — CID 66803080

IUPAC[(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(OC(C)=O)CC[C@@H]23)c2ccc(C)cc21
InChIInChI=1S/C23H32O3/c1-14-5-6-17-18-9-10-23(3)21(7-8-22(23)26-15(2)24)20(18)12-16(13-25-4)19(17)11-14/h5-6,11,16,18,20-22H,7-10,12-13H2,1-4H3/t16-,18+,20+,21-,22?,23-/m0/s1
InChIKeyQPVHSNGTEAUNRX-DSXLOISQSA-N
MW356.51 g/mol
LogP4.97
Rot. Bonds3

About [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 66803080) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID66803080
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name[(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCOC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(OC(C)=O)CC[C@@H]23)c2ccc(C)cc21
InChIInChI=1S/C23H32O3/c1-14-5-6-17-18-9-10-23(3)21(7-8-22(23)26-15(2)24)20(18)12-16(13-25-4)19(17)11-14/h5-6,11,16,18,20-22H,7-10,12-13H2,1-4H3/t16-,18+,20+,21-,22?,23-/m0/s1
InChIKeyQPVHSNGTEAUNRX-DSXLOISQSA-N
XLogP4.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(6R,8R,9R,13S,14R)-6-(aminooxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70935114
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
O-[[(6R,8S,9S,13R,14S)-3,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-yl]methyl]hydroxylamine
CID 70935115
(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66803056
[(9S)-6-(dimethylboranylmethyl)-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 143906805
(6S,8R,9S,13S,14S,17S)-6-(methoxymethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 59725635
[(8R,9S,13S,14S,17S)-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10315484
[(13S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 59780431
[(8R,9S,13S,14S,17S)-2-hydroxy-3-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22852749
[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate
CID 101366921
ethane;(6S,8R,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 143686604
ethane;(6S,13S,17S)-3,6,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 143686608

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 66803080) is [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is COC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(OC(C)=O)CC[C@@H]23)c2ccc(C)cc21.
What is the InChIKey of [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is QPVHSNGTEAUNRX-DSXLOISQSA-N. The full InChI is InChI=1S/C23H32O3/c1-14-5-6-17-18-9-10-23(3)21(7-8-22(23)26-15(2)24)20(18)12-16(13-25-4)19(17)11-14/h5-6,11,16,18,20-22H,7-10,12-13H2,1-4H3/t16-,18+,20+,21-,22?,23-/m0/s1.
What are the key properties of [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 356.51 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,9S,13S,14S)-6-(methoxymethyl)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 66803080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).