[(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate

C21H30O4 — CID 66707999

IUPAC[(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1CC2C[C@@H](O)C=C[C@]2(C)C2=C1[C@@H]1CC[C@H](O)[C@@]1(C)CC2
InChIInChI=1S/C21H30O4/c1-12(22)25-17-11-13-10-14(23)6-8-20(13,2)16-7-9-21(3)15(19(16)17)4-5-18(21)24/h6,8,13-15,17-18,23-24H,4-5,7,9-11H2,1-3H3/t13?,14-,15-,17-,18-,20-,21-/m0/s1
InChIKeyAXTJLWIYGVXFTH-CMPNBPNXSA-N
MW346.47 g/mol
LogP3.13
Rot. Bonds1

About [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate

[(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 66707999) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID66707999
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name[(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1CC2C[C@@H](O)C=C[C@]2(C)C2=C1[C@@H]1CC[C@H](O)[C@@]1(C)CC2
InChIInChI=1S/C21H30O4/c1-12(22)25-17-11-13-10-14(23)6-8-20(13,2)16-7-9-21(3)15(19(16)17)4-5-18(21)24/h6,8,13-15,17-18,23-24H,4-5,7,9-11H2,1-3H3/t13?,14-,15-,17-,18-,20-,21-/m0/s1
InChIKeyAXTJLWIYGVXFTH-CMPNBPNXSA-N
XLogP3.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

(10R,13S,14S)-7-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66707778
(10R,13S,14S)-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708611
(10R,13S,14R)-17-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66707950
(3R,7S,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708208
(3R,5S,7S,10R,13S,14R,16R,17R)-17-amino-16-fluoro-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708167
(3R,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 67055749
(10R,13S,14R)-10,13-dimethyl-7,17-bis(methylamino)-4,5,6,7,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708615
(3R,5S,7S,9R,10R,13S,17S)-7-methoxy-10,13-dimethyl-4,5,6,7,9,11,12,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708249
[(3R,5R,9R,10R,13S,17R)-16-fluoro-3-hydroxy-10,13-dimethyl-4,5,6,7,9,11,12,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl] acetate
CID 66708352
(3R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-one
CID 123565276
(9S,10R,13S,14R)-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 66708951
[(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11529982

Frequently Asked Questions

What is the IUPAC name of [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate (CID 66707999) is [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@H]1CC2C[C@@H](O)C=C[C@]2(C)C2=C1[C@@H]1CC[C@H](O)[C@@]1(C)CC2.
What is the InChIKey of [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is AXTJLWIYGVXFTH-CMPNBPNXSA-N. The full InChI is InChI=1S/C21H30O4/c1-12(22)25-17-11-13-10-14(23)6-8-20(13,2)16-7-9-21(3)15(19(16)17)4-5-18(21)24/h6,8,13-15,17-18,23-24H,4-5,7,9-11H2,1-3H3/t13?,14-,15-,17-,18-,20-,21-/m0/s1.
What are the key properties of [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate?
[(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 346.47 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S,10R,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 66707999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).