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

C35H43FO3 — CID 164672422

IUPACmethyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2ccc([C@H]3CC[C@@]4(C)C(CCC5C4CC[C@]4(C)C(=O)CCC54)C3)cc2)c(F)c1
InChIInChI=1S/C35H43FO3/c1-21(33(38)39-4)24-9-11-27(31(36)20-24)23-7-5-22(6-8-23)25-15-17-34(2)26(19-25)10-12-28-29-13-14-32(37)35(29,3)18-16-30(28)34/h5-9,11,20-21,25-26,28-30H,10,12-19H2,1-4H3/t21?,25-,26?,28?,29?,30?,34-,35-/m0/s1
InChIKeyYPYHSWSGCQXVMU-IXLIMNMZSA-N
MW530.72 g/mol
LogP8.46
Rot. Bonds4

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

methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate (PubChem CID 164672422) has the molecular formula C35H43FO3 and a molecular weight of 530.72 g/mol. Its IUPAC name is methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate
PubChem CID164672422
Molecular FormulaC35H43FO3
Molecular Weight530.72 g/mol
Exact Mass530.32
IUPAC Namemethyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2ccc([C@H]3CC[C@@]4(C)C(CCC5C4CC[C@]4(C)C(=O)CCC54)C3)cc2)c(F)c1
InChIInChI=1S/C35H43FO3/c1-21(33(38)39-4)24-9-11-27(31(36)20-24)23-7-5-22(6-8-23)25-15-17-34(2)26(19-25)10-12-28-29-13-14-32(37)35(29,3)18-16-30(28)34/h5-9,11,20-21,25-26,28-30H,10,12-19H2,1-4H3/t21?,25-,26?,28?,29?,30?,34-,35-/m0/s1
InChIKeyYPYHSWSGCQXVMU-IXLIMNMZSA-N
XLogP8.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate?
The IUPAC name of methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate (CID 164672422) is methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate?
The canonical SMILES for methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate is COC(=O)C(C)c1ccc(-c2ccc([C@H]3CC[C@@]4(C)C(CCC5C4CC[C@]4(C)C(=O)CCC54)C3)cc2)c(F)c1.
What is the InChIKey of methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate?
The InChIKey is YPYHSWSGCQXVMU-IXLIMNMZSA-N. The full InChI is InChI=1S/C35H43FO3/c1-21(33(38)39-4)24-9-11-27(31(36)20-24)23-7-5-22(6-8-23)25-15-17-34(2)26(19-25)10-12-28-29-13-14-32(37)35(29,3)18-16-30(28)34/h5-9,11,20-21,25-26,28-30H,10,12-19H2,1-4H3/t21?,25-,26?,28?,29?,30?,34-,35-/m0/s1.
What are the key properties of methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate?
methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate has a molecular weight of 530.72 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[(3S,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 164672422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).