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

C22H30O4 — CID 90915606

IUPACmethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
SMILESCOC(=O)CCc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(O)CCC12
InChIInChI=1S/C22H30O4/c1-22-10-9-15-16(18(22)6-7-20(22)24)5-3-13-12-19(23)14(11-17(13)15)4-8-21(25)26-2/h11-12,15-16,18,20,23-24H,3-10H2,1-2H3/t15?,16?,18?,20?,22-/m0/s1
InChIKeyDOYPKTZMPBSZQX-WAZPUZNWSA-N
MW358.48 g/mol
LogP3.71
Rot. Bonds3

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

methyl 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 90915606) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl 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 Namemethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
PubChem CID90915606
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Namemethyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
SMILESCOC(=O)CCc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(O)CCC12
InChIInChI=1S/C22H30O4/c1-22-10-9-15-16(18(22)6-7-20(22)24)5-3-13-12-19(23)14(11-17(13)15)4-8-21(25)26-2/h11-12,15-16,18,20,23-24H,3-10H2,1-2H3/t15?,16?,18?,20?,22-/m0/s1
InChIKeyDOYPKTZMPBSZQX-WAZPUZNWSA-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 methyl 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

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
(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
(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
(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
CID 169423931
CID 169423931
(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
(8S,9R,13R,14R,17R)-2,3-dimethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 133126652
(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
(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
(8R,9S,13S,14S,17R)-2-ethynyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 90823717

Frequently Asked Questions

What is the IUPAC name of methyl 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 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) is methyl 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 methyl 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 methyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate is COC(=O)CCc1cc2c(cc1O)CCC1C2CC[C@]2(C)C(O)CCC12.
What is the InChIKey of methyl 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 DOYPKTZMPBSZQX-WAZPUZNWSA-N. The full InChI is InChI=1S/C22H30O4/c1-22-10-9-15-16(18(22)6-7-20(22)24)5-3-13-12-19(23)14(11-17(13)15)4-8-21(25)26-2/h11-12,15-16,18,20,23-24H,3-10H2,1-2H3/t15?,16?,18?,20?,22-/m0/s1.
What are the key properties of methyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate?
methyl 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 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 methyl 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 90915606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).