[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C26H39FO7 — CID 134990780

IUPAC[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(OC(C)=O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H39FO7/c1-14-10-20-18-11-21(27)25(34-16(3)29)12-17(30)6-8-23(25,4)19(18)7-9-24(20,5)26(14,32)22(31)13-33-15(2)28/h14,17-21,30,32H,6-13H2,1-5H3/t14-,17+,18-,19+,20+,21-,23-,24+,25+,26+/m1/s1
InChIKeyZBFVMJGDUKSQHJ-FAQQQOMHSA-N
MW482.59 g/mol
LogP3.13
Rot. Bonds4

About [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 134990780) has the molecular formula C26H39FO7 and a molecular weight of 482.59 g/mol. Its IUPAC name is [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID134990780
Molecular FormulaC26H39FO7
Molecular Weight482.59 g/mol
Exact Mass482.27
IUPAC Name[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(OC(C)=O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H39FO7/c1-14-10-20-18-11-21(27)25(34-16(3)29)12-17(30)6-8-23(25,4)19(18)7-9-24(20,5)26(14,32)22(31)13-33-15(2)28/h14,17-21,30,32H,6-13H2,1-5H3/t14-,17+,18-,19+,20+,21-,23-,24+,25+,26+/m1/s1
InChIKeyZBFVMJGDUKSQHJ-FAQQQOMHSA-N
XLogP3.13
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(3S,8R,9R,10R,13S,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7091660
[2-[(1S,2R,5R,7R,9S,11S,12S,15S,16S)-5,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-yl]-2-oxoethyl] acetate
CID 99601987
[2-[(2R,5S,8S,9R,10S,13S,14R,16R,17R)-2-bromo-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 25422756
[2-[(5R,8R,9S,10R,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970506
[2-[(8R,9S,10R,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70516970
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22805959
[2-[(8S,9S,10R,11R,13S,14S,16S,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70252870
[2-[(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70612624
[2-[(1S,2S,8S,13R,14R,15S,17R)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752655
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-8-fluoro-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 87881610
[2-[(5R,8S,9S,10R,11R,13S,14R,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 7213561
1-[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 124897470

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 134990780) is [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@@H](F)[C@@]4(OC(C)=O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is ZBFVMJGDUKSQHJ-FAQQQOMHSA-N. The full InChI is InChI=1S/C26H39FO7/c1-14-10-20-18-11-21(27)25(34-16(3)29)12-17(30)6-8-23(25,4)19(18)7-9-24(20,5)26(14,32)22(31)13-33-15(2)28/h14,17-21,30,32H,6-13H2,1-5H3/t14-,17+,18-,19+,20+,21-,23-,24+,25+,26+/m1/s1.
What are the key properties of [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 482.59 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-5-acetyloxy-6-fluoro-3,17-dihydroxy-10,13,16-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 134990780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).