[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate

C26H36O4 — CID 70386172

IUPAC[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate
SMILESCCCC(=O)O[C@@H](C)[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C26H36O4/c1-6-7-23(29)30-16(3)20-14-22(28)25(4)11-10-21-19(24(20)25)9-8-17-13-18(27)12-15(2)26(17,21)5/h12-13,16,19-21,24H,6-11,14H2,1-5H3/t16-,19+,20-,21-,24+,25+,26-/m0/s1
InChIKeyNPKDCTZMYNPVQT-SGPVUHQCSA-N
MW412.57 g/mol
LogP5.21
Rot. Bonds4

About [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate

[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate (PubChem CID 70386172) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate.

Molecular Properties

Compound Name[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate
PubChem CID70386172
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate
SMILESCCCC(=O)O[C@@H](C)[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12
InChIInChI=1S/C26H36O4/c1-6-7-23(29)30-16(3)20-14-22(28)25(4)11-10-21-19(24(20)25)9-8-17-13-18(27)12-15(2)26(17,21)5/h12-13,16,19-21,24H,6-11,14H2,1-5H3/t16-,19+,20-,21-,24+,25+,26-/m0/s1
InChIKeyNPKDCTZMYNPVQT-SGPVUHQCSA-N
XLogP5.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate with MolForge

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Related Compounds

[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 70386017
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] acetate
CID 70386200
[2-acetyloxy-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propyl] propanoate
CID 56610783
[(1R)-2-methoxy-1-[(8R,9S,10S,13S,14R,15S)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 15612270
[(1S)-1-[(8R,9S,10S,13S,14R,15R,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]ethyl] acetate
CID 70386157
[(8R,9S,10S,13S,14R,15S,17S)-15-[(1R)-1-acetyloxy-2-methoxyethyl]-1,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70388100
1-[(15S)-1,10-dimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl]butan-2-yl acetate
CID 10111490
[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57304214
4-[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 22827681
(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22875424
[2-[(8S,9S,10S,13S,14S,17R)-11,17-dihydroxy-1,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-(diethylamino)pentanoate;hydrochloride
CID 70504673
[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] hexadecanoate
CID 70145538

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate?
The IUPAC name of [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate (CID 70386172) is [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate.
What is the SMILES notation for [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate?
The canonical SMILES for [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate is CCCC(=O)O[C@@H](C)[C@@H]1CC(=O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12.
What is the InChIKey of [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate?
The InChIKey is NPKDCTZMYNPVQT-SGPVUHQCSA-N. The full InChI is InChI=1S/C26H36O4/c1-6-7-23(29)30-16(3)20-14-22(28)25(4)11-10-21-19(24(20)25)9-8-17-13-18(27)12-15(2)26(17,21)5/h12-13,16,19-21,24H,6-11,14H2,1-5H3/t16-,19+,20-,21-,24+,25+,26-/m0/s1.
What are the key properties of [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate?
[(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate has a molecular weight of 412.57 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(8R,9S,10S,13S,14R,15R)-1,10,13-trimethyl-3,17-dioxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]ethyl] butanoate is sourced from PubChem (CID 70386172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).