[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate

C29H40FNO7S — CID 67893686

IUPAC[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)OCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C29H40FNO7S/c1-16-12-21-20-7-6-18-13-19(33)8-10-26(18,3)28(20,30)23(34)14-27(21,4)29(16,37)24(35)15-38-25(36)22(9-11-39-5)31-17(2)32/h8,10,13,16,20-23,34,37H,6-7,9,11-12,14-15H2,1-5H3,(H,31,32)/t16?,20-,21-,22?,23?,26-,27-,28-,29-/m0/s1
InChIKeyLKVMSQLVQCSAKT-MXCKTORTSA-N
MW565.70 g/mol
LogP2.70
Rot. Bonds8

About [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate

[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate (PubChem CID 67893686) has the molecular formula C29H40FNO7S and a molecular weight of 565.70 g/mol. Its IUPAC name is [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate
PubChem CID67893686
Molecular FormulaC29H40FNO7S
Molecular Weight565.70 g/mol
Exact Mass565.25
IUPAC Name[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate
SMILESCSCCC(NC(C)=O)C(=O)OCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C
InChIInChI=1S/C29H40FNO7S/c1-16-12-21-20-7-6-18-13-19(33)8-10-26(18,3)28(20,30)23(34)14-27(21,4)29(16,37)24(35)15-38-25(36)22(9-11-39-5)31-17(2)32/h8,10,13,16,20-23,34,37H,6-7,9,11-12,14-15H2,1-5H3,(H,31,32)/t16?,20-,21-,22?,23?,26-,27-,28-,29-/m0/s1
InChIKeyLKVMSQLVQCSAKT-MXCKTORTSA-N
XLogP2.70
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

ethane;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123133941
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 5284539
[2-[(8S,9S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 12526634
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91884660
[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 121368175
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 164804442
[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromo-3-(methanethioylamino)propanoate
CID 121368174
bis[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanedioate
CID 177465070
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 10049987
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 57356105
(8R,9S,10S,11S,13R,14R,16S,17S)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124935817
[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl]oxidanium
CID 177352680

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate (CID 67893686) is [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate is CSCCC(NC(C)=O)C(=O)OCC(=O)[C@@]1(O)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate?
The InChIKey is LKVMSQLVQCSAKT-MXCKTORTSA-N. The full InChI is InChI=1S/C29H40FNO7S/c1-16-12-21-20-7-6-18-13-19(33)8-10-26(18,3)28(20,30)23(34)14-27(21,4)29(16,37)24(35)15-38-25(36)22(9-11-39-5)31-17(2)32/h8,10,13,16,20-23,34,37H,6-7,9,11-12,14-15H2,1-5H3,(H,31,32)/t16?,20-,21-,22?,23?,26-,27-,28-,29-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate?
[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate has a molecular weight of 565.70 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 67893686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).