[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C29H37FO7S — CID 70300591

IUPAC[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CSC2CCOC2=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/C29H37FO7S/c1-5-24(34)37-29(23(33)15-38-21-9-11-36-25(21)35)16(2)12-20-19-7-6-17-13-18(31)8-10-26(17,3)28(19,30)22(32)14-27(20,29)4/h8,10,13,16,19-22,32H,5-7,9,11-12,14-15H2,1-4H3/t16?,19-,20-,21?,22?,26-,27-,28-,29-/m0/s1
InChIKeyXPNCHJOUSDNFFR-RONZJYSJSA-N
MW548.67 g/mol
LogP3.91
Rot. Bonds6

About [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 70300591) has the molecular formula C29H37FO7S and a molecular weight of 548.67 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID70300591
Molecular FormulaC29H37FO7S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CSC2CCOC2=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/C29H37FO7S/c1-5-24(34)37-29(23(33)15-38-21-9-11-36-25(21)35)16(2)12-20-19-7-6-17-13-18(31)8-10-26(17,3)28(19,30)22(32)14-27(20,29)4/h8,10,13,16,19-22,32H,5-7,9,11-12,14-15H2,1-4H3/t16?,19-,20-,21?,22?,26-,27-,28-,29-/m0/s1
InChIKeyXPNCHJOUSDNFFR-RONZJYSJSA-N
XLogP3.91
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propylsulfanylacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14506507
[(8S,9R,10S,13S,14S,17R)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 57374814
(17-acetyl-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 23277212
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-oxaldehydoyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88792654
[(9R,10S,11S,13S,16S,17R)-17-(2-carboxyoxyacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 131698441
[(8S,9R,10S,11S,13S,14S,16S,17R)-17-[2-(2-ethylsulfanylacetyl)oxyacetyl]-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 14585194
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 12960907
[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,3,3,3-pentadeuteriopropanoate
CID 75125711
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-iodoacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 88801674
[(8S,9R,10S,11S,13S,14R,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 125181195
[(8S,9R,10S,11S,13S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 76973521

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 70300591) is [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)CSC2CCOC2=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 [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is XPNCHJOUSDNFFR-RONZJYSJSA-N. The full InChI is InChI=1S/C29H37FO7S/c1-5-24(34)37-29(23(33)15-38-21-9-11-36-25(21)35)16(2)12-20-19-7-6-17-13-18(31)8-10-26(17,3)28(19,30)22(32)14-27(20,29)4/h8,10,13,16,19-22,32H,5-7,9,11-12,14-15H2,1-4H3/t16?,19-,20-,21?,22?,26-,27-,28-,29-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate?
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 548.67 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[2-(2-oxooxolan-3-yl)sulfanylacetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 70300591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).