[7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid

C26H44FO6P — CID 145154082

IUPAC[7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid
SMILESCOCOC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1CC3(F)OPO
InChIInChI=1S/C26H44FO6P/c1-16(5-8-22(29)32-15-31-4)19-6-7-20-23-21(10-12-25(19,20)3)24(2)11-9-18(28)13-17(24)14-26(23,27)33-34-30/h16-21,23,28,30,34H,5-15H2,1-4H3
InChIKeyACPMUKPDDQVMEL-UHFFFAOYSA-N
MW502.60 g/mol
LogP5.36
Rot. Bonds8

About [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid

[7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid (PubChem CID 145154082) has the molecular formula C26H44FO6P and a molecular weight of 502.60 g/mol. Its IUPAC name is [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid.

Molecular Properties

Compound Name[7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid
PubChem CID145154082
Molecular FormulaC26H44FO6P
Molecular Weight502.60 g/mol
Exact Mass502.29
IUPAC Name[7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid
SMILESCOCOC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1CC3(F)OPO
InChIInChI=1S/C26H44FO6P/c1-16(5-8-22(29)32-15-31-4)19-6-7-20-23-21(10-12-25(19,20)3)24(2)11-9-18(28)13-17(24)14-26(23,27)33-34-30/h16-21,23,28,30,34H,5-15H2,1-4H3
InChIKeyACPMUKPDDQVMEL-UHFFFAOYSA-N
XLogP5.36
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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

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Related Compounds

4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 123411903
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58463084
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640718
methoxymethyl 4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 160523034
(2-ethoxy-2-oxoethyl) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 69444891
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134298206
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 13229461
methyl 4-[(10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146158549
methoxymethyl (4R)-4-[(7R,10S,12S,13R,17R)-3-hydroxy-7,10,12,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 59963676
methyl (4R)-4-[(2S,5R,7R,11R,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoate
CID 140901429
phosphonooxymethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 71663500
methyl (4R)-4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 144967382

Frequently Asked Questions

What is the IUPAC name of [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid?
The IUPAC name of [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid (CID 145154082) is [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid.
What is the SMILES notation for [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid?
The canonical SMILES for [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid is COCOC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1CC3(F)OPO.
What is the InChIKey of [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid?
The InChIKey is ACPMUKPDDQVMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44FO6P/c1-16(5-8-22(29)32-15-31-4)19-6-7-20-23-21(10-12-25(19,20)3)24(2)11-9-18(28)13-17(24)14-26(23,27)33-34-30/h16-21,23,28,30,34H,5-15H2,1-4H3.
What are the key properties of [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid?
[7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid has a molecular weight of 502.60 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-3-hydroxy-17-[5-(methoxymethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl]oxyphosphinous acid is sourced from PubChem (CID 145154082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).