[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

C30H44N2O5 — CID 118872541

IUPAC[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
SMILESCC(=O)OC1CC2(O)C3CCC4CC(N5CCNCC5)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1
InChIInChI=1S/C30H44N2O5/c1-19(33)37-25-17-30(35)24-6-5-21-16-22(32-14-12-31-13-15-32)8-10-28(21,2)23(24)9-11-29(30,3)27(25)20-4-7-26(34)36-18-20/h4,7,18,21-25,27,31,35H,5-6,8-17H2,1-3H3
InChIKeyKMDSZMAOURVMGQ-UHFFFAOYSA-N
MW512.69 g/mol
LogP3.70
Rot. Bonds3

About [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

[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 (PubChem CID 118872541) has the molecular formula C30H44N2O5 and a molecular weight of 512.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118872541
Molecular FormulaC30H44N2O5
Molecular Weight512.69 g/mol
Exact Mass512.33
IUPAC Name[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
SMILESCC(=O)OC1CC2(O)C3CCC4CC(N5CCNCC5)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1
InChIInChI=1S/C30H44N2O5/c1-19(33)37-25-17-30(35)24-6-5-21-16-22(32-14-12-31-13-15-32)8-10-28(21,2)23(24)9-11-29(30,3)27(25)20-4-7-26(34)36-18-20/h4,7,18,21-25,27,31,35H,5-6,8-17H2,1-3H3
InChIKeyKMDSZMAOURVMGQ-UHFFFAOYSA-N
XLogP3.70
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[(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
[(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,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
[(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
[(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,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-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 90009616
5-(14-hydroxy-10,13-dimethyl-3-piperazin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pyran-2-one
CID 123454102
[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
[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
[(3R,5R,8R,9R,10R,13R,14R,16R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 146468854
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 90009939
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-14-piperazin-1-yl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872969

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1CC2(O)C3CCC4CC(N5CCNCC5)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1.
What is the InChIKey of [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?
The InChIKey is KMDSZMAOURVMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O5/c1-19(33)37-25-17-30(35)24-6-5-21-16-22(32-14-12-31-13-15-32)8-10-28(21,2)23(24)9-11-29(30,3)27(25)20-4-7-26(34)36-18-20/h4,7,18,21-25,27,31,35H,5-6,8-17H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 512.69 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118872541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).