[(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate

C28H37FO9 — CID 22813670

IUPAC[(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
SMILESCCCOC(=O)O[C@]1(C(=O)COC(=O)OCC)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C28H37FO9/c1-5-11-36-25(34)38-28(22(32)15-37-24(33)35-6-2)10-8-18-17-13-20(29)19-12-16(30)7-9-26(19,3)23(17)21(31)14-27(18,28)4/h7,9,12,17-18,20-21,23,31H,5-6,8,10-11,13-15H2,1-4H3/t17-,18-,20-,21?,23+,26-,27-,28-/m0/s1
InChIKeyCPKKURUGADIEEW-XCCRUUEPSA-N
MW536.59 g/mol
LogP4.26
Rot. Bonds7

About [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate

[(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate (PubChem CID 22813670) has the molecular formula C28H37FO9 and a molecular weight of 536.59 g/mol. Its IUPAC name is [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate.

Molecular Properties

Compound Name[(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
PubChem CID22813670
Molecular FormulaC28H37FO9
Molecular Weight536.59 g/mol
Exact Mass536.24
IUPAC Name[(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
SMILESCCCOC(=O)O[C@]1(C(=O)COC(=O)OCC)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C
InChIInChI=1S/C28H37FO9/c1-5-11-36-25(34)38-28(22(32)15-37-24(33)35-6-2)10-8-18-17-13-20(29)19-12-16(30)7-9-26(19,3)23(17)21(31)14-27(18,28)4/h7,9,12,17-18,20-21,23,31H,5-6,8,10-11,13-15H2,1-4H3/t17-,18-,20-,21?,23+,26-,27-,28-/m0/s1
InChIKeyCPKKURUGADIEEW-XCCRUUEPSA-N
XLogP4.26
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-propoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methyl carbonate
CID 22813674
[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate
CID 22813671
[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-[2-(2-methylpropoxycarbonyloxy)acetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentyl carbonate
CID 22813657
[2-[(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 22813655
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-nitrooxypropyl carbonate
CID 59801852
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propyl carbonate
CID 70582865
[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 56611008
[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595
(6S,8S,9S,10R,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-[2-[hydroxy(dipropoxy)methoxy]acetyl]-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 88754472
[2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2,2-trideuterioacetate
CID 169445818
butane;(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70582858
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-6,10,13-trimethyl-17-(2-methylpropanoyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 70469568

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate?
The IUPAC name of [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate (CID 22813670) is [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate.
What is the SMILES notation for [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate?
The canonical SMILES for [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate is CCCOC(=O)O[C@]1(C(=O)COC(=O)OCC)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3C(O)C[C@@]21C.
What is the InChIKey of [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate?
The InChIKey is CPKKURUGADIEEW-XCCRUUEPSA-N. The full InChI is InChI=1S/C28H37FO9/c1-5-11-36-25(34)38-28(22(32)15-37-24(33)35-6-2)10-8-18-17-13-20(29)19-12-16(30)7-9-26(19,3)23(17)21(31)14-27(18,28)4/h7,9,12,17-18,20-21,23,31H,5-6,8,10-11,13-15H2,1-4H3/t17-,18-,20-,21?,23+,26-,27-,28-/m0/s1.
What are the key properties of [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate?
[(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate has a molecular weight of 536.59 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8S,9S,10R,13S,14S,17R)-17-(2-ethoxycarbonyloxyacetyl)-6-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propyl carbonate is sourced from PubChem (CID 22813670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).