[(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate

C24H34O3 — CID 143827952

IUPAC[(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1C=CC2C3C(CC)CC4=CC(=O)CCC4C3CC[C@@]21C
InChIInChI=1S/C24H34O3/c1-4-15-12-16-13-18(25)7-8-19(16)20-10-11-24(3)17(14-27-22(26)5-2)6-9-21(24)23(15)20/h6,9,13,15,17,19-21,23H,4-5,7-8,10-12,14H2,1-3H3/t15?,17-,19?,20?,21?,23?,24-/m1/s1
InChIKeyVEIXMCOCJYICEE-SODZROFBSA-N
MW370.53 g/mol
LogP5.11
Rot. Bonds4

About [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate

[(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate (PubChem CID 143827952) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate.

Molecular Properties

Compound Name[(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate
PubChem CID143827952
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name[(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1C=CC2C3C(CC)CC4=CC(=O)CCC4C3CC[C@@]21C
InChIInChI=1S/C24H34O3/c1-4-15-12-16-13-18(25)7-8-19(16)20-10-11-24(3)17(14-27-22(26)5-2)6-9-21(24)23(15)20/h6,9,13,15,17,19-21,23H,4-5,7-8,10-12,14H2,1-3H3/t15?,17-,19?,20?,21?,23?,24-/m1/s1
InChIKeyVEIXMCOCJYICEE-SODZROFBSA-N
XLogP5.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7S,8R,9S,10R,13S,14S,17S)-17-amino-7-ethyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70881736
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(7R,8R,9S,10R,13S,14R,17R)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl undecanoate
CID 70168366
(7S)-8,9-diethyl-7-(4-methoxybutyl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70992294
7,18-diethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 70991707
(7S,8R,9S,10R,13S,14S,17S)-7,13-diethyl-17-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 68914388
(1R,2S,3R,5S,6S,7S,10S,11R,18R)-18-ethyl-6,7-dimethyl-14-oxopentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6-carbonitrile
CID 25125975
(Z)-3-[(1R,2S,3R,5R,6S,7S,10S,11R,18S)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844954
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844210
[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] 2-methylpropanoate
CID 70467307
[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] decanoate
CID 70467182
[2-[[(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] heptanoate
CID 70467646

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate?
The IUPAC name of [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate (CID 143827952) is [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate.
What is the SMILES notation for [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate?
The canonical SMILES for [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate is CCC(=O)OC[C@H]1C=CC2C3C(CC)CC4=CC(=O)CCC4C3CC[C@@]21C.
What is the InChIKey of [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate?
The InChIKey is VEIXMCOCJYICEE-SODZROFBSA-N. The full InChI is InChI=1S/C24H34O3/c1-4-15-12-16-13-18(25)7-8-19(16)20-10-11-24(3)17(14-27-22(26)5-2)6-9-21(24)23(15)20/h6,9,13,15,17,19-21,23H,4-5,7-8,10-12,14H2,1-3H3/t15?,17-,19?,20?,21?,23?,24-/m1/s1.
What are the key properties of [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate?
[(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate has a molecular weight of 370.53 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17S)-7-ethyl-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl propanoate is sourced from PubChem (CID 143827952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).