(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate

C20H24O3 — CID 3273

IUPAC(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12
InChIInChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3
InChIKeyKDPQTPZDVJHMET-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.04
Rot. Bonds1

About (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate

(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 3273) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate
PubChem CID3273
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12
InChIInChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3
InChIKeyKDPQTPZDVJHMET-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Estradiol Benzoate
CID 222757
Estradiol Dipropionate
CID 8225
Estradiol Acetate
CID 9818306
Promestriene
CID 9883915
Oleoylestrone
CID 6918373
Estrone acetate
CID 92846
Estriol Tripropionate
CID 102232
(+)-Estrone 3-methyl ether
CID 92895
Acetyl-podocarpic dimer
CID 9830426
3-(Benzoyloxy)estra-1,3,5(10)-trien-17-one
CID 15818351
17-Oxo-1,3,5(10)-triene-3,16alpha-diol diacetate
CID 102046
Estradiol, diacetate
CID 66431

Frequently Asked Questions

What is the IUPAC name of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate (CID 3273) is (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate is CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12.
What is the InChIKey of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is KDPQTPZDVJHMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3.
What are the key properties of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate?
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 312.41 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 3273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).