(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C28H39FO8 — CID 142037434

IUPAC(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@@]1(O)C(=O)CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H39FO8/c1-14-10-18-17-5-4-15-11-16(31)6-7-25(15,2)27(17,29)9-8-26(18,3)28(14,36)21(32)12-19-22(33)24(35)23(34)20(13-30)37-19/h6-7,11,14,17-20,22-24,30,33-36H,4-5,8-10,12-13H2,1-3H3/t14?,17-,18-,19?,20+,22-,23-,24+,25-,26-,27+,28-/m0/s1
InChIKeySAJJMFDBNNGWLT-JVUNWIOMSA-N
MW522.61 g/mol
LogP1.17
Rot. Bonds4

About (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 142037434) has the molecular formula C28H39FO8 and a molecular weight of 522.61 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID142037434
Molecular FormulaC28H39FO8
Molecular Weight522.61 g/mol
Exact Mass522.26
IUPAC Name(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@@]1(O)C(=O)CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H39FO8/c1-14-10-18-17-5-4-15-11-16(31)6-7-25(15,2)27(17,29)9-8-26(18,3)28(14,36)21(32)12-19-22(33)24(35)23(34)20(13-30)37-19/h6-7,11,14,17-20,22-24,30,33-36H,4-5,8-10,12-13H2,1-3H3/t14?,17-,18-,19?,20+,22-,23-,24+,25-,26-,27+,28-/m0/s1
InChIKeySAJJMFDBNNGWLT-JVUNWIOMSA-N
XLogP1.17
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(9R,16R,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
CID 59311340
(8R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 175434953
(8S,9R,10S,11R,13R,14R,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124918511
(8S,9R,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 21140858
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 71082506
(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;formic acid
CID 175553608
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;propane
CID 90689368
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 88841993
acetic acid;(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70542684
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;isothiocyanic acid
CID 175578797
[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
(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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 142037434) is (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)CC[C@]2(C)[C@@]1(O)C(=O)CC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SAJJMFDBNNGWLT-JVUNWIOMSA-N. The full InChI is InChI=1S/C28H39FO8/c1-14-10-18-17-5-4-15-11-16(31)6-7-25(15,2)27(17,29)9-8-26(18,3)28(14,36)21(32)12-19-22(33)24(35)23(34)20(13-30)37-19/h6-7,11,14,17-20,22-24,30,33-36H,4-5,8-10,12-13H2,1-3H3/t14?,17-,18-,19?,20+,22-,23-,24+,25-,26-,27+,28-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 522.61 g/mol, XLogP of 1.17, 4 rotatable bonds, 5 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-17-hydroxy-10,13,16-trimethyl-17-[2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142037434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).