[(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

C23H30O5 — CID 91288101

IUPAC[(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(C)=O
InChIInChI=1S/C23H30O5/c1-13(24)23(27)10-8-18-16-6-5-15-11-19(26)20(28-14(2)25)12-21(15,3)17(16)7-9-22(18,23)4/h7,11,16,18,20,27H,5-6,8-10,12H2,1-4H3/t16-,18+,20?,21+,22+,23+/m1/s1
InChIKeyNDCIIEACITYMPS-QQQOGLMKSA-N
MW386.49 g/mol
LogP3.30
Rot. Bonds2

About [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate

[(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 91288101) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID91288101
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)OC1C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(C)=O
InChIInChI=1S/C23H30O5/c1-13(24)23(27)10-8-18-16-6-5-15-11-19(26)20(28-14(2)25)12-21(15,3)17(16)7-9-22(18,23)4/h7,11,16,18,20,27H,5-6,8-10,12H2,1-4H3/t16-,18+,20?,21+,22+,23+/m1/s1
InChIKeyNDCIIEACITYMPS-QQQOGLMKSA-N
XLogP3.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Related Compounds

2-fluoro-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 3402530
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
(14S,17R)-17-hydroxy-17-(1-hydroxyethenyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026681
(8S,10S,13S,14S,17S)-2-(2-chloroethynyl)-17-ethyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18610792
[(8S,10S,13S,14S,17S)-17-(2-iodoacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 88694563
[(8S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen carbonate
CID 70608098
(10S,13S,17R)-17-[2-(4-aminobutoxy)acetyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89458780
(8S,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125034741
[2-(2-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 6431721
[2-oxo-2-(4,7,11-trimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,15-dienyl)ethyl] acetate
CID 123963536
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873

Frequently Asked Questions

What is the IUPAC name of [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate (CID 91288101) is [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is CC(=O)OC1C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CC[C@]2(O)C(C)=O.
What is the InChIKey of [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is NDCIIEACITYMPS-QQQOGLMKSA-N. The full InChI is InChI=1S/C23H30O5/c1-13(24)23(27)10-8-18-16-6-5-15-11-19(26)20(28-14(2)25)12-21(15,3)17(16)7-9-22(18,23)4/h7,11,16,18,20,27H,5-6,8-10,12H2,1-4H3/t16-,18+,20?,21+,22+,23+/m1/s1.
What are the key properties of [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate?
[(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 386.49 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 91288101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).