[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H36O6 — CID 2825569

IUPAC[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4(C)C(OC(C)=O)CCC4C3CC(O)[C@@]2(O)C1
InChIInChI=1S/C23H36O6/c1-13(24)28-15-7-10-22(4)18-8-9-21(3)17(5-6-20(21)29-14(2)25)16(18)11-19(26)23(22,27)12-15/h15-20,26-27H,5-12H2,1-4H3/t15?,16?,17?,18?,19?,20?,21?,22?,23-/m0/s1
InChIKeyJLZRZHSWBPKHNI-QMSLTTQJSA-N
MW408.54 g/mol
LogP2.98
Rot. Bonds2

About [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 2825569) has the molecular formula C23H36O6 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID2825569
Molecular FormulaC23H36O6
Molecular Weight408.54 g/mol
Exact Mass408.25
IUPAC Name[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4(C)C(OC(C)=O)CCC4C3CC(O)[C@@]2(O)C1
InChIInChI=1S/C23H36O6/c1-13(24)28-15-7-10-22(4)18-8-9-21(3)17(5-6-20(21)29-14(2)25)16(18)11-19(26)23(22,27)12-15/h15-20,26-27H,5-12H2,1-4H3/t15?,16?,17?,18?,19?,20?,21?,22?,23-/m0/s1
InChIKeyJLZRZHSWBPKHNI-QMSLTTQJSA-N
XLogP2.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(3S,5S,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
[(8R,9R,10R,13S,14S)-17-acetyloxy-5-(2-bromoethyl)-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57209343
[(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-bromo-5-hydroxy-10,13-dimethyl-17-phenoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572884
[(3S,5R,6R,10R,13R,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 56962698
[(1R,2R,5R,7R,9S,11S,12S,15R,16S)-15-acetyloxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 125035500
[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102359570
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(2R,4aR,4bR,6aR,6bR,10aS,11aR,11bR,13R,13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
CID 129448612
[(13aR)-6b-acetyl-13,13a-dihydroxy-4a,6a-dimethyl-2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12,13-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl] acetate
CID 17388611
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-6,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70585461

Frequently Asked Questions

What is the IUPAC name of [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 2825569) is [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C3CCC4(C)C(OC(C)=O)CCC4C3CC(O)[C@@]2(O)C1.
What is the InChIKey of [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JLZRZHSWBPKHNI-QMSLTTQJSA-N. The full InChI is InChI=1S/C23H36O6/c1-13(24)28-15-7-10-22(4)18-8-9-21(3)17(5-6-20(21)29-14(2)25)16(18)11-19(26)23(22,27)12-15/h15-20,26-27H,5-12H2,1-4H3/t15?,16?,17?,18?,19?,20?,21?,22?,23-/m0/s1.
What are the key properties of [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 408.54 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 2825569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).