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

C24H39F2O8P — CID 134253476

IUPAC4-(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
SMILESCC(CCC(=O)O)C1CCC2C3C(CC(OP(=O)(O)O)C12C)C1(C)CCC(O)(F)CC1CC3(O)F
InChIInChI=1S/C24H39F2O8P/c1-13(4-7-19(27)28)15-5-6-16-20-17(10-18(22(15,16)3)34-35(31,32)33)21(2)8-9-23(25,29)11-14(21)12-24(20,26)30/h13-18,20,29-30H,4-12H2,1-3H3,(H,27,28)(H2,31,32,33)
InChIKeyGXRBLPUEJQFQAC-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.16
Rot. Bonds6

About 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

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 (PubChem CID 134253476) has the molecular formula C24H39F2O8P and a molecular weight of 524.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID134253476
Molecular FormulaC24H39F2O8P
Molecular Weight524.54 g/mol
Exact Mass524.24
IUPAC Name4-(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
SMILESCC(CCC(=O)O)C1CCC2C3C(CC(OP(=O)(O)O)C12C)C1(C)CCC(O)(F)CC1CC3(O)F
InChIInChI=1S/C24H39F2O8P/c1-13(4-7-19(27)28)15-5-6-16-20-17(10-18(22(15,16)3)34-35(31,32)33)21(2)8-9-23(25,29)11-14(21)12-24(20,26)30/h13-18,20,29-30H,4-12H2,1-3H3,(H,27,28)(H2,31,32,33)
InChIKeyGXRBLPUEJQFQAC-UHFFFAOYSA-N
XLogP4.16
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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,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-[(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-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyl-3,7-dihydroxy-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 87529255
(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-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-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]pentanoic acid
CID 101183557
4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid;bis(4-(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);2-[4-(3,3,7-trifluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,3,7-trifluoro-7-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(3,7,7-trifluoro-3-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
CID 163493407
CID 23631371
CID 23631371
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
(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
phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 134253441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC(=O)O)C1CCC2C3C(CC(OP(=O)(O)O)C12C)C1(C)CCC(O)(F)CC1CC3(O)F.
What is the InChIKey of 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?
The InChIKey is GXRBLPUEJQFQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39F2O8P/c1-13(4-7-19(27)28)15-5-6-16-20-17(10-18(22(15,16)3)34-35(31,32)33)21(2)8-9-23(25,29)11-14(21)12-24(20,26)30/h13-18,20,29-30H,4-12H2,1-3H3,(H,27,28)(H2,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 524.54 g/mol, XLogP of 4.16, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134253476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).