propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate

C22H30O4 — CID 134298332

IUPACpropan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C22H30O4/c1-12(2)26-21(25)18-11-19-17-6-4-13-10-14(23)5-7-15(13)16(17)8-9-22(19,3)20(18)24/h5,7,10,12,16-20,23-24H,4,6,8-9,11H2,1-3H3/t16-,17-,18+,19+,20+,22+/m1/s1
InChIKeyDWHCHWIIXJTBKW-DIRCKHNBSA-N
MW358.48 g/mol
LogP3.79
Rot. Bonds2

About propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate

propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate (PubChem CID 134298332) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate
PubChem CID134298332
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namepropan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate
SMILESCC(C)OC(=O)[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O
InChIInChI=1S/C22H30O4/c1-12(2)26-21(25)18-11-19-17-6-4-13-10-14(23)5-7-15(13)16(17)8-9-22(19,3)20(18)24/h5,7,10,12,16-20,23-24H,4,6,8-9,11H2,1-3H3/t16-,17-,18+,19+,20+,22+/m1/s1
InChIKeyDWHCHWIIXJTBKW-DIRCKHNBSA-N
XLogP3.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate with MolForge

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Related Compounds

(8S,9S,13S,14R,16R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 7048596
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 71311007
(13S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 5317223
16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54569009
(8R,9S,13S,14S,16R,17R)-13-methyl-3-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 134470644
(8R,9S,13S,14S,16R,17R)-16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10401972
(8R,9S,13S,14S,16S,17S)-17-amino-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 57225679
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
(8R,9S,13S,14S,16S,17S)-16-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 102318343
(8R,9S,13S,14S,16S,17S)-3-hydroxy-17-methoxy-N,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
CID 71529260
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
(8R,9S,13S,14S,16R,17R)-16,17-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 91742344

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate?
The IUPAC name of propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate (CID 134298332) is propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate.
What is the SMILES notation for propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate?
The canonical SMILES for propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate is CC(C)OC(=O)[C@H]1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O.
What is the InChIKey of propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate?
The InChIKey is DWHCHWIIXJTBKW-DIRCKHNBSA-N. The full InChI is InChI=1S/C22H30O4/c1-12(2)26-21(25)18-11-19-17-6-4-13-10-14(23)5-7-15(13)16(17)8-9-22(19,3)20(18)24/h5,7,10,12,16-20,23-24H,4,6,8-9,11H2,1-3H3/t16-,17-,18+,19+,20+,22+/m1/s1.
What are the key properties of propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate?
propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (8R,9S,13S,14S,16S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate is sourced from PubChem (CID 134298332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).