[(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

C23H34O5 — CID 99573067

IUPAC[(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCC(=O)O[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C23H34O5/c1-13(25)28-20(12-24)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(27)11-23(17,18)3/h10,16-21,24,27H,4-9,11-12H2,1-3H3/t16-,17-,18+,19+,20+,21+,22-,23-/m0/s1
InChIKeyJPBGWEMFLWGZNK-DNNYETPZSA-N
MW390.52 g/mol
LogP3.03
Rot. Bonds3

About [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate

[(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (PubChem CID 99573067) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
PubChem CID99573067
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
SMILESCC(=O)O[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C23H34O5/c1-13(25)28-20(12-24)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(27)11-23(17,18)3/h10,16-21,24,27H,4-9,11-12H2,1-3H3/t16-,17-,18+,19+,20+,21+,22-,23-/m0/s1
InChIKeyJPBGWEMFLWGZNK-DNNYETPZSA-N
XLogP3.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate with MolForge

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Related Compounds

(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
(2R)-2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 73242225
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921
17-acetyl-11,16-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 618964
[2-[(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylprop-2-enoate
CID 144743582
[(1S)-1-[(8R,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 124923055
11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4588595
2-[(8S,9S,10R,13S,14S,17S)-17-acetyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]acetonitrile
CID 57073965

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The IUPAC name of [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate (CID 99573067) is [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The canonical SMILES for [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is CC(=O)O[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C.
What is the InChIKey of [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
The InChIKey is JPBGWEMFLWGZNK-DNNYETPZSA-N. The full InChI is InChI=1S/C23H34O5/c1-13(25)28-20(12-24)18-7-6-17-16-5-4-14-10-15(26)8-9-22(14,2)21(16)19(27)11-23(17,18)3/h10,16-21,24,27H,4-9,11-12H2,1-3H3/t16-,17-,18+,19+,20+,21+,22-,23-/m0/s1.
What are the key properties of [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate?
[(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate has a molecular weight of 390.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-hydroxy-1-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate is sourced from PubChem (CID 99573067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).