(17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

C25H36O5 — CID 624661

IUPAC(17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)=O)CCC4C3CC(OC(C)=O)C2C1
InChIInChI=1S/C25H36O5/c1-14(26)19-6-7-20-18-13-23(30-16(3)28)22-12-17(29-15(2)27)8-10-25(22,5)21(18)9-11-24(19,20)4/h9,17-20,22-23H,6-8,10-13H2,1-5H3
InChIKeyCWYIAIKRFWEBHR-UHFFFAOYSA-N
MW416.56 g/mol
LogP4.63
Rot. Bonds3

About (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate

(17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 624661) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
PubChem CID624661
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)=O)CCC4C3CC(OC(C)=O)C2C1
InChIInChI=1S/C25H36O5/c1-14(26)19-6-7-20-18-13-23(30-16(3)28)22-12-17(29-15(2)27)8-10-25(22,5)21(18)9-11-24(19,20)4/h9,17-20,22-23H,6-8,10-13H2,1-5H3
InChIKeyCWYIAIKRFWEBHR-UHFFFAOYSA-N
XLogP4.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate (CID 624661) is (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate is CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(C)=O)CCC4C3CC(OC(C)=O)C2C1.
What is the InChIKey of (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is CWYIAIKRFWEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-14(26)19-6-7-20-18-13-23(30-16(3)28)22-12-17(29-15(2)27)8-10-25(22,5)21(18)9-11-24(19,20)4/h9,17-20,22-23H,6-8,10-13H2,1-5H3.
What are the key properties of (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate?
(17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 416.56 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-6-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 624661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).