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

C26H36O9S — CID 163159579

IUPAC[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1CC2(O)C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1
InChIInChI=1S/C26H36O9S/c1-15(27)34-21-13-26(29)20-6-5-17-12-18(35-36(30,31)32)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(28)33-14-16/h4,7,14,17-21,23,29H,5-6,8-13H2,1-3H3,(H,30,31,32)
InChIKeyQMJORECXNDJGSM-UHFFFAOYSA-N
MW524.63 g/mol
LogP3.61
Rot. Bonds4

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

[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 163159579) has the molecular formula C26H36O9S and a molecular weight of 524.63 g/mol. Its IUPAC name is [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

Compound Name[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID163159579
Molecular FormulaC26H36O9S
Molecular Weight524.63 g/mol
Exact Mass524.21
IUPAC Name[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILESCC(=O)OC1CC2(O)C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1
InChIInChI=1S/C26H36O9S/c1-15(27)34-21-13-26(29)20-6-5-17-12-18(35-36(30,31)32)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(28)33-14-16/h4,7,14,17-21,23,29H,5-6,8-13H2,1-3H3,(H,30,31,32)
InChIKeyQMJORECXNDJGSM-UHFFFAOYSA-N
XLogP3.61
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 73425421
[(3S,5R,8R,9S,10S,13R,16S)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10299854
[(3S,5S,8S,9R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 125040513
[(3R,5R,8R,9S,10R,13R,14S,16R,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 176519934
[(3S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 3085068
[(5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 90009570
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872541
[14-hydroxy-10,13-dimethyl-3-[methyl-(4-methylpiperazine-1-carbonyl)amino]-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 118872521
(2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 162885186
sodium [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 86278241
[4a,6a,10a-trimethyl-7-(6-oxopyran-3-yl)-2,3,4,4b,5,6,7,8,9,10,10b,11,12,12a-tetradecahydro-1H-chrysen-2-yl] acetate
CID 170712617
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13370866

Frequently Asked Questions

What is the IUPAC name of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The IUPAC name of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 163159579) is [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.
What is the SMILES notation for [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The canonical SMILES for [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)OC1CC2(O)C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1.
What is the InChIKey of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
The InChIKey is QMJORECXNDJGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O9S/c1-15(27)34-21-13-26(29)20-6-5-17-12-18(35-36(30,31)32)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(28)33-14-16/h4,7,14,17-21,23,29H,5-6,8-13H2,1-3H3,(H,30,31,32).
What are the key properties of [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate?
[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 524.63 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-sulfooxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 163159579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).