[(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate

C24H34O4 — CID 125036346

IUPAC[(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1\CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C
InChIInChI=1S/C24H34O4/c1-14-12-24(4)17(11-20(14)26)5-7-18-19-8-6-16(9-10-28-15(2)25)23(19,3)13-21(27)22(18)24/h9,11,14,18-19,21-22,27H,5-8,10,12-13H2,1-4H3/b16-9+/t14-,18+,19-,21-,22+,23+,24+/m1/s1
InChIKeyVUBSNEZHSXMUCR-ZRMLVRLBSA-N
MW386.53 g/mol
LogP4.22
Rot. Bonds2

About [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate

[(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate (PubChem CID 125036346) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
PubChem CID125036346
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name[(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
SMILESCC(=O)OC/C=C1\CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C
InChIInChI=1S/C24H34O4/c1-14-12-24(4)17(11-20(14)26)5-7-18-19-8-6-16(9-10-28-15(2)25)23(19,3)13-21(27)22(18)24/h9,11,14,18-19,21-22,27H,5-8,10,12-13H2,1-4H3/b16-9+/t14-,18+,19-,21-,22+,23+,24+/m1/s1
InChIKeyVUBSNEZHSXMUCR-ZRMLVRLBSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate with MolForge

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Related Compounds

2-(11-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene)ethyl acetate
CID 4026086
[2-[(2R,8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99574096
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-10,13-dimethyl-17-propylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167532189
(10R,13S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51024857
[(2E)-2-[(8R,9R,10S,13R,14R)-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
CID 125036267
[2-[(8S,9S,10R,11R,13S,14S)-11-hydroxy-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 154220185
[2-(2-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 6431721
2-[(8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 154169214
(6R,8S,9S,10R,11S,13S,14S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572857
2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 56637100
(8R,9S,10R,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54053857
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate (CID 125036346) is [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate is CC(=O)OC/C=C1\CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C.
What is the InChIKey of [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate?
The InChIKey is VUBSNEZHSXMUCR-ZRMLVRLBSA-N. The full InChI is InChI=1S/C24H34O4/c1-14-12-24(4)17(11-20(14)26)5-7-18-19-8-6-16(9-10-28-15(2)25)23(19,3)13-21(27)22(18)24/h9,11,14,18-19,21-22,27H,5-8,10,12-13H2,1-4H3/b16-9+/t14-,18+,19-,21-,22+,23+,24+/m1/s1.
What are the key properties of [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate?
[(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate has a molecular weight of 386.53 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2R,8S,9R,10R,11R,13R,14R)-11-hydroxy-2,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl] acetate is sourced from PubChem (CID 125036346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).