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

C22H34O4 — CID 70421981

IUPAC[(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]12
InChIInChI=1S/C22H34O4/c1-13(23)26-12-14-10-19(25)22(3)9-7-18-17(20(14)22)5-4-15-11-16(24)6-8-21(15,18)2/h4,14,16-20,24-25H,5-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21+,22-/m1/s1
InChIKeyZWVUHGBXAUTFOM-VUNMFWAWSA-N
MW362.51 g/mol
LogP3.46
Rot. Bonds2

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

[(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate (PubChem CID 70421981) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate
PubChem CID70421981
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]12
InChIInChI=1S/C22H34O4/c1-13(23)26-12-14-10-19(25)22(3)9-7-18-17(20(14)22)5-4-15-11-16(24)6-8-21(15,18)2/h4,14,16-20,24-25H,5-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21+,22-/m1/s1
InChIKeyZWVUHGBXAUTFOM-VUNMFWAWSA-N
XLogP3.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15,17-triol
CID 21121805
(3S,8R,9S,10R,13S,14R,15R,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-15-carbonitrile
CID 14234134
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985
(3S,8R,9S,10R,13S,14S,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 24833712
(3R,8R,9S,10R,13R,14R,16S,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 163124118
[2-[(1R,2S,6S,7S,10S,11R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-2-oxoethyl] acetate
CID 87976001
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate (CID 70421981) is [(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate is CC(=O)OC[C@H]1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]12.
What is the InChIKey of [(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate?
The InChIKey is ZWVUHGBXAUTFOM-VUNMFWAWSA-N. The full InChI is InChI=1S/C22H34O4/c1-13(23)26-12-14-10-19(25)22(3)9-7-18-17(20(14)22)5-4-15-11-16(24)6-8-21(15,18)2/h4,14,16-20,24-25H,5-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21+,22-/m1/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate?
[(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate has a molecular weight of 362.51 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14R,15S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]methyl acetate is sourced from PubChem (CID 70421981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).