methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate

C25H39FO4 — CID 175541715

IUPACmethyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C(F)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H39FO4/c1-14(5-8-22(29)30-4)16-6-7-17-23-18(9-10-24(16,17)2)25(3)13-19(26)20(27)11-15(25)12-21(23)28/h13-18,20-21,23,27-28H,5-12H2,1-4H3/t14?,15-,16+,17-,18-,20-,21+,23-,24+,25-/m0/s1
InChIKeyNWSCGNVXIYBKKJ-WCHALSESSA-N
MW422.58 g/mol
LogP4.64
Rot. Bonds4

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

methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 175541715) has the molecular formula C25H39FO4 and a molecular weight of 422.58 g/mol. Its IUPAC name is methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID175541715
Molecular FormulaC25H39FO4
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Namemethyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C(F)=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H39FO4/c1-14(5-8-22(29)30-4)16-6-7-17-23-18(9-10-24(16,17)2)25(3)13-19(26)20(27)11-15(25)12-21(23)28/h13-18,20-21,23,27-28H,5-12H2,1-4H3/t14?,15-,16+,17-,18-,20-,21+,23-,24+,25-/m0/s1
InChIKeyNWSCGNVXIYBKKJ-WCHALSESSA-N
XLogP4.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 163748792
methyl (4R)-4-[(3S,5R,7R,10S,13R,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(5R,10S,13R,17R)-2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 163654054
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
methyl (4R)-4-[(2R,3S,5R,7S,8R,9S,10S,13R,14S,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]pentanoate
CID 156787326
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
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-azido-7-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 159955186
(4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;methyl (4R)-4-[(3R,5R,7S,10S,13R,17R)-2,2-difluoro-3,7-dihydroxy-10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 163917101
methyl (4R)-4-[(3R,7R,10S,13R,17R)-7-hydroxy-3-[[5-[[(3S,7S,10S,13R,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-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]amino]-5-oxopentanoyl]amino]-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 130433307
methyl 4-(3-ethoxycarbonyloxy-7-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 14410147
methyl (4R)-4-[(3S,5S,7R,10S,13R)-3-(2-aminoethylamino)-7-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 58665710

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 175541715) is methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C(F)=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is NWSCGNVXIYBKKJ-WCHALSESSA-N. The full InChI is InChI=1S/C25H39FO4/c1-14(5-8-22(29)30-4)16-6-7-17-23-18(9-10-24(16,17)2)25(3)13-19(26)20(27)11-15(25)12-21(23)28/h13-18,20-21,23,27-28H,5-12H2,1-4H3/t14?,15-,16+,17-,18-,20-,21+,23-,24+,25-/m0/s1.
What are the key properties of methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 422.58 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,5R,7R,8S,9S,10S,13R,14S,17R)-2-fluoro-3,7-dihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 175541715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).