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

C24H41FO11P2 — CID 134253516

IUPAC4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILESCC(CCC(=O)O)C1CCC2C3C(CC(OP(=O)(O)O)C12C)C1(C)CCC(OP(=O)(O)O)CC1CC3(O)F
InChIInChI=1S/C24H41FO11P2/c1-13(4-7-20(26)27)16-5-6-17-21-18(11-19(23(16,17)3)36-38(32,33)34)22(2)9-8-15(35-37(29,30)31)10-14(22)12-24(21,25)28/h13-19,21,28H,4-12H2,1-3H3,(H,26,27)(H2,29,30,31)(H2,32,33,34)
InChIKeyAXBPVXVEQQMJCN-UHFFFAOYSA-N
MW586.53 g/mol
LogP3.98
Rot. Bonds8

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

4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid (PubChem CID 134253516) has the molecular formula C24H41FO11P2 and a molecular weight of 586.53 g/mol. Its IUPAC name is 4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid.

Molecular Properties

Compound Name4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
PubChem CID134253516
Molecular FormulaC24H41FO11P2
Molecular Weight586.53 g/mol
Exact Mass586.21
IUPAC Name4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILESCC(CCC(=O)O)C1CCC2C3C(CC(OP(=O)(O)O)C12C)C1(C)CCC(OP(=O)(O)O)CC1CC3(O)F
InChIInChI=1S/C24H41FO11P2/c1-13(4-7-20(26)27)16-5-6-17-21-18(11-19(23(16,17)3)36-38(32,33)34)22(2)9-8-15(35-37(29,30)31)10-14(22)12-24(21,25)28/h13-19,21,28H,4-12H2,1-3H3,(H,26,27)(H2,29,30,31)(H2,32,33,34)
InChIKeyAXBPVXVEQQMJCN-UHFFFAOYSA-N
XLogP3.98
TPSA191.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.53
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

4-(3,7-difluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253476
4-(7-fluoro-3,7-dihydroxy-10,13-dimethyl-12-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-3,12-dihydroxy-10,13-dimethyl-7-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-fluoro-7,12-dihydroxy-10,13-dimethyl-3-phosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;methane;phosphonooxymethyl 2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonate
CID 161403105
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 95371723
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-amino-3,7,12-trihydroxy-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 54043268
(4R)-4-[(3R,5R,8R,10S,13R,14S,17R)-3-acetyloxy-12-tert-butylperoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53307111
ethane;(4R)-4-[(3R,17R)-3-formyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methane
CID 167510356
2-[4-(7-fluoro-10,13-dimethyl-3,7-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
CID 134253504
(4R)-4-[(3S,5S,8R,9S,13R,14S)-3,7,7-trifluoro-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 171926737
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-diacetyloxy-3,7,12-trihydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69411546
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
(4R)-4-[(3R,7R,10S,13R,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 59229683
2-[[(3R,5R,8R,9S,10S,13R,17R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 58922847

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
The IUPAC name of 4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid (CID 134253516) is 4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid.
What is the SMILES notation for 4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
The canonical SMILES for 4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid is CC(CCC(=O)O)C1CCC2C3C(CC(OP(=O)(O)O)C12C)C1(C)CCC(OP(=O)(O)O)CC1CC3(O)F.
What is the InChIKey of 4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
The InChIKey is AXBPVXVEQQMJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FO11P2/c1-13(4-7-20(26)27)16-5-6-17-21-18(11-19(23(16,17)3)36-38(32,33)34)22(2)9-8-15(35-37(29,30)31)10-14(22)12-24(21,25)28/h13-19,21,28H,4-12H2,1-3H3,(H,26,27)(H2,29,30,31)(H2,32,33,34).
What are the key properties of 4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid?
4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid has a molecular weight of 586.53 g/mol, XLogP of 3.98, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-7-hydroxy-10,13-dimethyl-3,12-diphosphonooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid is sourced from PubChem (CID 134253516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).