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

C23H32O4 — CID 91587379

IUPACethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(O)CCC12
InChIInChI=1S/C23H32O4/c1-3-27-22(26)9-5-15-12-18-14(13-20(15)24)4-6-17-16(18)10-11-23(2)19(17)7-8-21(23)25/h12-13,16-17,19,21,24-25H,3-11H2,1-2H3/t16?,17?,19?,21?,23-/m0/s1
InChIKeyPIYRBIQSGRJYNP-WUARHYPRSA-N
MW372.51 g/mol
LogP4.10
Rot. Bonds4

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

ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate (PubChem CID 91587379) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
PubChem CID91587379
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Nameethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(O)CCC12
InChIInChI=1S/C23H32O4/c1-3-27-22(26)9-5-15-12-18-14(13-20(15)24)4-6-17-16(18)10-11-23(2)19(17)7-8-21(23)25/h12-13,16-17,19,21,24-25H,3-11H2,1-2H3/t16?,17?,19?,21?,23-/m0/s1
InChIKeyPIYRBIQSGRJYNP-WUARHYPRSA-N
XLogP4.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 90915606
(13S,17S)-2-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10425914
1-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
CID 11130838
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
(4R,7S,8S,11S,12R,20R,21S,24S,25S,28R)-7,25-dimethylheptacyclo[15.11.0.03,15.04,12.07,11.020,28.021,25]octacosa-1(17),2,15-triene-8,24-diol
CID 11761880
(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carbaldehyde
CID 57220834
(8R,9S,13S,14S,17R)-2-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 70017600
(13S,17S)-2-(2-fluoroethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 25023215
(8R,9S,13S,14S,17R)-2-(1-hydroxypropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91251295
(8R,9S,13S,14S,17S)-2-[(4-ethylanilino)methyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71524248
(8R,9S,13R,14R,17S)-2-[(Z)-but-1-enyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92988978
(8S,9S,13R,14S,17S)-13-methyl-2-nitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 92980554

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate?
The IUPAC name of 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) is ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate is CCOC(=O)CCc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(O)CCC12.
What is the InChIKey of ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate?
The InChIKey is PIYRBIQSGRJYNP-WUARHYPRSA-N. The full InChI is InChI=1S/C23H32O4/c1-3-27-22(26)9-5-15-12-18-14(13-20(15)24)4-6-17-16(18)10-11-23(2)19(17)7-8-21(23)25/h12-13,16-17,19,21,24-25H,3-11H2,1-2H3/t16?,17?,19?,21?,23-/m0/s1.
What are the key properties of ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate?
ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate has a molecular weight of 372.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate is sourced from PubChem (CID 91587379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).