[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate

C23H30O4 — CID 54253037

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate
SMILESCC(=O)OC=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C23H30O4/c1-13(24)22-16(12-27-14(2)25)11-21-20-6-4-15-10-17(26)5-7-18(15)19(20)8-9-23(21,22)3/h10,12,18-22H,4-9,11H2,1-3H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyQYCISQYYGURIEZ-GOMYTPFNSA-N
MW370.49 g/mol
LogP4.39
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate (PubChem CID 54253037) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate
PubChem CID54253037
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate
SMILESCC(=O)OC=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C23H30O4/c1-13(24)22-16(12-27-14(2)25)11-21-20-6-4-15-10-17(26)5-7-18(15)19(20)8-9-23(21,22)3/h10,12,18-22H,4-9,11H2,1-3H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKeyQYCISQYYGURIEZ-GOMYTPFNSA-N
XLogP4.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate with MolForge

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Related Compounds

(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-bromoacetate
CID 23621077
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
[(1Z)-1-[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate
CID 177467717
13-methyl-17-trimethylsilyloxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 582419
ethyl (8R,9S,10R,13R,14R,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125028465
(8R,9S,13S,14S,17S)-16,16,17-trideuterio-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 102602365

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate (CID 54253037) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate is CC(=O)OC=C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(C)=O.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate?
The InChIKey is QYCISQYYGURIEZ-GOMYTPFNSA-N. The full InChI is InChI=1S/C23H30O4/c1-13(24)22-16(12-27-14(2)25)11-21-20-6-4-15-10-17(26)5-7-18(15)19(20)8-9-23(21,22)3/h10,12,18-22H,4-9,11H2,1-3H3/t18-,19+,20+,21-,22-,23-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate has a molecular weight of 370.49 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-ylidene]methyl acetate is sourced from PubChem (CID 54253037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).