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

C25H34O4 — CID 10408585

IUPAC[(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3[C@@H](C)C[C@@]21C
InChIInChI=1S/C25H34O4/c1-6-25(29-17(4)27)12-11-22-21-9-7-18-13-19(28-16(3)26)8-10-20(18)23(21)15(2)14-24(22,25)5/h1,13,15,19-23H,7-12,14H2,2-5H3/t15-,19-,20-,21-,22-,23+,24-,25-/m0/s1
InChIKeyGFIDKNMXIYHURY-YIHNMZODSA-N
MW398.54 g/mol
LogP4.67
Rot. Bonds2

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

[(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10408585) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10408585
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3[C@@H](C)C[C@@]21C
InChIInChI=1S/C25H34O4/c1-6-25(29-17(4)27)12-11-22-21-9-7-18-13-19(28-16(3)26)8-10-20(18)23(21)15(2)14-24(22,25)5/h1,13,15,19-23H,7-12,14H2,2-5H3/t15-,19-,20-,21-,22-,23+,24-,25-/m0/s1
InChIKeyGFIDKNMXIYHURY-YIHNMZODSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10408585) is [(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3[C@@H](C)C[C@@]21C.
What is the InChIKey of [(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GFIDKNMXIYHURY-YIHNMZODSA-N. The full InChI is InChI=1S/C25H34O4/c1-6-25(29-17(4)27)12-11-22-21-9-7-18-13-19(28-16(3)26)8-10-20(18)23(21)15(2)14-24(22,25)5/h1,13,15,19-23H,7-12,14H2,2-5H3/t15-,19-,20-,21-,22-,23+,24-,25-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 398.54 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,11S,13S,14S,17R)-17-acetyloxy-17-ethynyl-11,13-dimethyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10408585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).