[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C23H34O6 — CID 67896791

IUPAC[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C23H34O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h14-17,20,24,26H,4-12H2,1-3H3/t14-,15-,16+,17+,20-,21+,22+,23+/m1/s1
InChIKeyTZBGXJCHNQIKGH-LLTWYMBTSA-N
MW406.52 g/mol
LogP2.43
Rot. Bonds3

About [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 67896791) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID67896791
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIInChI=1S/C23H34O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h14-17,20,24,26H,4-12H2,1-3H3/t14-,15-,16+,17+,20-,21+,22+,23+/m1/s1
InChIKeyTZBGXJCHNQIKGH-LLTWYMBTSA-N
XLogP2.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;octahydrate
CID 173352630
[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate
CID 173413771
(3S,5S,8S,9S,10S,13S,14R,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124915963
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;1,1,2,2-tetrafluoroethene
CID 70140760
azane;dichloromethane;(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 90118486
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 126509940
(3R,5S,8S,9S,10S,13S,14R,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033429
(3R,5S,8S,9S,10S,13R,14S,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033430
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;2-methyloxolane
CID 118387189
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;pentane-1,3-diamine
CID 67576574
(3R,5R,8S,9S,10S,13S,14R,17R)-3,17-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124914996
(3R,5R,8S,9R,10S,13R,14R,17R)-3,17-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124914998

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 67896791) is [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C.
What is the InChIKey of [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is TZBGXJCHNQIKGH-LLTWYMBTSA-N. The full InChI is InChI=1S/C23H34O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h14-17,20,24,26H,4-12H2,1-3H3/t14-,15-,16+,17+,20-,21+,22+,23+/m1/s1.
What are the key properties of [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 406.52 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 67896791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).