[2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C31H39FO9 — CID 70582508

IUPAC[2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3C=C(OC(=O)CC)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H39FO9/c1-7-25(36)39-16-24(35)31(41-27(38)9-3)17(4)12-19-20-14-22(40-26(37)8-2)21-13-18(33)10-11-28(21,5)30(20,32)23(34)15-29(19,31)6/h10-11,13-14,17,19-20,23,34H,7-9,12,15-16H2,1-6H3/t17-,19+,20+,23+,28+,29+,30+,31+/m1/s1
InChIKeyLWWXHVOSEYZYCJ-XNZJNDOOSA-N
MW574.64 g/mol
LogP3.87
Rot. Bonds8

About [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 70582508) has the molecular formula C31H39FO9 and a molecular weight of 574.64 g/mol. Its IUPAC name is [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
PubChem CID70582508
Molecular FormulaC31H39FO9
Molecular Weight574.64 g/mol
Exact Mass574.26
IUPAC Name[2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3C=C(OC(=O)CC)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIInChI=1S/C31H39FO9/c1-7-25(36)39-16-24(35)31(41-27(38)9-3)17(4)12-19-20-14-22(40-26(37)8-2)21-13-18(33)10-11-28(21,5)30(20,32)23(34)15-29(19,31)6/h10-11,13-14,17,19-20,23,34H,7-9,12,15-16H2,1-6H3/t17-,19+,20+,23+,28+,29+,30+,31+/m1/s1
InChIKeyLWWXHVOSEYZYCJ-XNZJNDOOSA-N
XLogP3.87
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.64
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

[2-[(8R,9R,10S,13S,14S,16S,17S)-6-acetyloxy-9-fluoro-10,13,16-trimethyl-3,11-dioxo-17-propanoyloxy-12,14,15,16-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 22810951
[2-[(7R,8S,9R,10S,11S,13S,14S,16S,17S)-7-bromo-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] propanoate
CID 22806064
[(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
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-17-ethoxycarbonyloxy-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 165367270
[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,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
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-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] propanoate
CID 21700
[2-[(8S,9S,10S,13S,14S,17S)-9-chloro-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] propanoate
CID 129010238
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-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] propanoate
CID 87063840
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 3084694
[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 124900821
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propoxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70585984

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The IUPAC name of [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 70582508) is [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3C=C(OC(=O)CC)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.
What is the InChIKey of [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
The InChIKey is LWWXHVOSEYZYCJ-XNZJNDOOSA-N. The full InChI is InChI=1S/C31H39FO9/c1-7-25(36)39-16-24(35)31(41-27(38)9-3)17(4)12-19-20-14-22(40-26(37)8-2)21-13-18(33)10-11-28(21,5)30(20,32)23(34)15-29(19,31)6/h10-11,13-14,17,19-20,23,34H,7-9,12,15-16H2,1-6H3/t17-,19+,20+,23+,28+,29+,30+,31+/m1/s1.
What are the key properties of [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate?
[2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 574.64 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,17-di(propanoyloxy)-8,11,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 70582508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).