methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C27H43FO5 — CID 164703325

IUPACmethyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOCOC1C[C@@H]2[C@@H](F)C(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)OC)C12
InChIInChI=1S/C27H43FO5/c1-16(6-9-23(30)32-5)17-7-8-18-24-19(10-12-26(17,18)2)27(3)13-11-21(29)25(28)20(27)14-22(24)33-15-31-4/h16-20,22,24-25H,6-15H2,1-5H3/t16-,17-,18?,19?,20-,22?,24?,25-,26-,27-/m1/s1
InChIKeyQATYWZSIVRMVAS-ZOYDKNJFSA-N
MW466.63 g/mol
LogP5.35
Rot. Bonds7

About methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 164703325) has the molecular formula C27H43FO5 and a molecular weight of 466.63 g/mol. Its IUPAC name is methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID164703325
Molecular FormulaC27H43FO5
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Namemethyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOCOC1C[C@@H]2[C@@H](F)C(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)OC)C12
InChIInChI=1S/C27H43FO5/c1-16(6-9-23(30)32-5)17-7-8-18-24-19(10-12-26(17,18)2)27(3)13-11-21(29)25(28)20(27)14-22(24)33-15-31-4/h16-20,22,24-25H,6-15H2,1-5H3/t16-,17-,18?,19?,20-,22?,24?,25-,26-,27-/m1/s1
InChIKeyQATYWZSIVRMVAS-ZOYDKNJFSA-N
XLogP5.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(2S,5R,7R,10S,13R,17R)-2-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 164703343
methyl (4R)-4-[(4R,5S,8S,9S,10R,13R,14S)-4-fluoro-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640827
methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 156787311
methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 163640778
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155645115
(4R)-4-[(2S,3S,5R,7R,10S,13R,17R)-2-fluoro-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]pentanoic acid;methyl (4R)-4-[(2S,3S,5S,7R,10S,13R,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 163514231
methyl 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91750753
methyl (4R)-4-[(5R,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-10,13-dimethyl-3-trimethylsilyloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 156787296
methyl (4R)-4-[(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 156703452
methyl (4R)-4-[(5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11785491
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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 14445280
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 164703325) is methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COCOC1C[C@@H]2[C@@H](F)C(=O)CC[C@]2(C)C2CC[C@@]3(C)C(CC[C@@H]3[C@H](C)CCC(=O)OC)C12.
What is the InChIKey of methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is QATYWZSIVRMVAS-ZOYDKNJFSA-N. The full InChI is InChI=1S/C27H43FO5/c1-16(6-9-23(30)32-5)17-7-8-18-24-19(10-12-26(17,18)2)27(3)13-11-21(29)25(28)20(27)14-22(24)33-15-31-4/h16-20,22,24-25H,6-15H2,1-5H3/t16-,17-,18?,19?,20-,22?,24?,25-,26-,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 466.63 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(4R,5S,7R,10R,13R,17R)-4-fluoro-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 164703325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).