ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate

C22H30O4 — CID 174884259

IUPACethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate
SMILESCCOC(=O)Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C22H30O4/c1-3-26-20(25)12-14-11-15(23)10-13-4-5-16-17(21(13)14)8-9-22(2)18(16)6-7-19(22)24/h10-11,16-19,23-24H,3-9,12H2,1-2H3/t16-,17+,18+,19-,22+/m1/s1
InChIKeyMIBCSAOLJWNISU-IHZGOTPNSA-N
MW358.48 g/mol
LogP3.71
Rot. Bonds3

About ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate

ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate (PubChem CID 174884259) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate
PubChem CID174884259
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Nameethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate
SMILESCCOC(=O)Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@H](O)CC[C@H]3[C@@H]1CC2
InChIInChI=1S/C22H30O4/c1-3-26-20(25)12-14-11-15(23)10-13-4-5-16-17(21(13)14)8-9-22(2)18(16)6-7-19(22)24/h10-11,16-19,23-24H,3-9,12H2,1-2H3/t16-,17+,18+,19-,22+/m1/s1
InChIKeyMIBCSAOLJWNISU-IHZGOTPNSA-N
XLogP3.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate with MolForge

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Related Compounds

(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol
CID 22791077
ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 91587379
[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-phenylmethanone
CID 174953282
(8S,9S,13S,14S,17S)-1,2-difluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90221071
(8S,9S,13S,14S,17S)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 70511326
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(8S,9R,13S,14S,17R)-3-methoxy-1,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 99934954
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
2-[(8R,9S,13S,14S,17S)-1-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]acetic acid
CID 178182892
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate?
The IUPAC name of ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate (CID 174884259) is ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate?
The canonical SMILES for ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate is CCOC(=O)Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@H](O)CC[C@H]3[C@@H]1CC2.
What is the InChIKey of ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate?
The InChIKey is MIBCSAOLJWNISU-IHZGOTPNSA-N. The full InChI is InChI=1S/C22H30O4/c1-3-26-20(25)12-14-11-15(23)10-13-4-5-16-17(21(13)14)8-9-22(2)18(16)6-7-19(22)24/h10-11,16-19,23-24H,3-9,12H2,1-2H3/t16-,17+,18+,19-,22+/m1/s1.
What are the key properties of ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate?
ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate has a molecular weight of 358.48 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]acetate is sourced from PubChem (CID 174884259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).