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

C25H32O4 — CID 88819441

IUPAC[(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C(CCC(OC(C)=O)=C4)[C@H]3CC[C@@]21CC
InChIInChI=1S/C25H32O4/c1-5-24-13-11-21-20-10-8-19(28-16(3)26)15-18(20)7-9-22(21)23(24)12-14-25(24,6-2)29-17(4)27/h2,15,21-23H,5,7-14H2,1,3-4H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyWWFWFRIIALSFOK-VAFBSOEGSA-N
MW396.53 g/mol
LogP5.09
Rot. Bonds3

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

[(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 88819441) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID88819441
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name[(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C(CCC(OC(C)=O)=C4)[C@H]3CC[C@@]21CC
InChIInChI=1S/C25H32O4/c1-5-24-13-11-21-20-10-8-19(28-16(3)26)15-18(20)7-9-22(21)23(24)12-14-25(24,6-2)29-17(4)27/h2,15,21-23H,5,7-14H2,1,3-4H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyWWFWFRIIALSFOK-VAFBSOEGSA-N
XLogP5.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 88819441) is [(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C(CCC(OC(C)=O)=C4)[C@H]3CC[C@@]21CC.
What is the InChIKey of [(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is WWFWFRIIALSFOK-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-24-13-11-21-20-10-8-19(28-16(3)26)15-18(20)7-9-22(21)23(24)12-14-25(24,6-2)29-17(4)27/h2,15,21-23H,5,7-14H2,1,3-4H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 396.53 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-17-acetyloxy-13-ethyl-17-ethynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 88819441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).