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

C25H34O4 — CID 70627603

IUPAC[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C25H34O4/c1-15(26)29-18-8-10-24(2)17(13-18)4-5-19-21-7-6-20(16-12-23(27)28-14-16)25(21,3)11-9-22(19)24/h4,12,18-22H,5-11,13-14H2,1-3H3/t18-,19-,20+,21+,22-,24-,25+/m0/s1
InChIKeyREVCUTWMDOBNBI-NIEWPCQPSA-N
MW398.54 g/mol
LogP4.98
Rot. Bonds2

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

[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 70627603) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID70627603
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C25H34O4/c1-15(26)29-18-8-10-24(2)17(13-18)4-5-19-21-7-6-20(16-12-23(27)28-14-16)25(21,3)11-9-22(19)24/h4,12,18-22H,5-11,13-14H2,1-3H3/t18-,19-,20+,21+,22-,24-,25+/m0/s1
InChIKeyREVCUTWMDOBNBI-NIEWPCQPSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3S,8S,9S,10R,13S,14R,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]-2H-furan-5-one
CID 70627194
[(8S,9S,10R,13S,14S)-10,13-dimethyl-17-(5-methyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22210628
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309
[10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163108243
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230
[(8R,9R,10R,13S,14S)-17-cyclopropyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67896756

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 70627603) is [(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is REVCUTWMDOBNBI-NIEWPCQPSA-N. The full InChI is InChI=1S/C25H34O4/c1-15(26)29-18-8-10-24(2)17(13-18)4-5-19-21-7-6-20(16-12-23(27)28-14-16)25(21,3)11-9-22(19)24/h4,12,18-22H,5-11,13-14H2,1-3H3/t18-,19-,20+,21+,22-,24-,25+/m0/s1.
What are the key properties of [(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 398.54 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 70627603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).