[(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C23H30O6 — CID 59742814

IUPAC[(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1C[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C23H30O6/c1-12(24)28-15-5-7-22(3)14(9-15)10-18(26)20-16(22)6-8-23(4)17(20)11-19(21(23)27)29-13(2)25/h10,15-17,19-20H,5-9,11H2,1-4H3/t15-,16-,17-,19?,20+,22-,23-/m0/s1
InChIKeyRYSQOTKTQGWIAR-PYQRENMNSA-N
MW402.49 g/mol
LogP3.17
Rot. Bonds2

About [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 59742814) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID59742814
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1C[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C23H30O6/c1-12(24)28-15-5-7-22(3)14(9-15)10-18(26)20-16(22)6-8-23(4)17(20)11-19(21(23)27)29-13(2)25/h10,15-17,19-20H,5-9,11H2,1-4H3/t15-,16-,17-,19?,20+,22-,23-/m0/s1
InChIKeyRYSQOTKTQGWIAR-PYQRENMNSA-N
XLogP3.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
[(3S,7S,8R,9S,10R,13S,14S,16R)-16-acetyloxy-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45092585
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
[(3S,8S,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162955555
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-nitroso-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91217040
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
[(3R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124906072
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-7-oxo-17-phenylmethoxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124916815
[(3S,8R,9S,10R,13S,14R,17S)-10,13-dimethyl-7-oxo-17-phenylmethoxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813956
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11224860
[(8S,9S,10R,13S,14S,17S)-17-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22875686
methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23250093

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 59742814) is [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1C[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is RYSQOTKTQGWIAR-PYQRENMNSA-N. The full InChI is InChI=1S/C23H30O6/c1-12(24)28-15-5-7-22(3)14(9-15)10-18(26)20-16(22)6-8-23(4)17(20)11-19(21(23)27)29-13(2)25/h10,15-17,19-20H,5-9,11H2,1-4H3/t15-,16-,17-,19?,20+,22-,23-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 402.49 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-16-acetyloxy-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 59742814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).