(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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

C93H126F4N4O17 — CID 160619931

IUPAC(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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESC=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5nn(C)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/2C24H33FN2O4.C23H31FO4.C22H29FO5/c1-13-7-17-16-6-5-15-8-18-14(11-27(4)26-18)9-21(15,2)23(16,25)19(29)10-22(17,3)24(13,31)20(30)12-28;1-13-7-17-16-6-5-15-8-18-14(11-26-27(18)4)9-21(15,2)23(16,25)19(29)10-22(17,3)24(13,31)20(30)12-28;1-13-7-8-20(3)15(9-13)5-6-16-17-10-14(2)23(28,19(27)12-25)21(17,4)11-18(26)22(16,20)24;1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h2*8,11,13,16-17,19,28-29,31H,5-7,9-10,12H2,1-4H3;7-9,14,16-18,25-26,28H,1,5-6,10-12H2,2-4H3;6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t2*13-,16+,17+,19+,21+,22+,23+,24+;14-,16+,17+,18+,20+,21+,22+,23+;12-,15+,16+,17+,19+,20+,21+,22+/m1111/s1
InChIKeyRGOQAZSMNKWOME-ZDMOKCIXSA-N
MW1648.03 g/mol
LogP9.19
Rot. Bonds8

About (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

(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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (PubChem CID 160619931) has the molecular formula C93H126F4N4O17 and a molecular weight of 1648.03 g/mol. Its IUPAC name is (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name(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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
PubChem CID160619931
Molecular FormulaC93H126F4N4O17
Molecular Weight1648.03 g/mol
Exact Mass1646.91
IUPAC Name(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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
SMILESC=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5nn(C)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIInChI=1S/2C24H33FN2O4.C23H31FO4.C22H29FO5/c1-13-7-17-16-6-5-15-8-18-14(11-27(4)26-18)9-21(15,2)23(16,25)19(29)10-22(17,3)24(13,31)20(30)12-28;1-13-7-17-16-6-5-15-8-18-14(11-26-27(18)4)9-21(15,2)23(16,25)19(29)10-22(17,3)24(13,31)20(30)12-28;1-13-7-8-20(3)15(9-13)5-6-16-17-10-14(2)23(28,19(27)12-25)21(17,4)11-18(26)22(16,20)24;1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h2*8,11,13,16-17,19,28-29,31H,5-7,9-10,12H2,1-4H3;7-9,14,16-18,25-26,28H,1,5-6,10-12H2,2-4H3;6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t2*13-,16+,17+,19+,21+,22+,23+,24+;14-,16+,17+,18+,20+,21+,22+,23+;12-,15+,16+,17+,19+,20+,21+,22+/m1111/s1
InChIKeyRGOQAZSMNKWOME-ZDMOKCIXSA-N
XLogP9.19
TPSA363.75 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001648.03
LogP ≤ 59.19
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Analyze (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone with MolForge

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Related Compounds

(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,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
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,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
1-[(1R,2S,13S,14S,16S,17R,18S,20S)-1-chloro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone
CID 59128244
(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
(8R,9R,10R,11S,13S,14R,16R,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124900703
(8R,9S,10S,11S,13R,14R,16R,17R)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124903172
(8S,9R,10S,11R,13S,14S,16S,17S)-9-fluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 93289042

Frequently Asked Questions

What is the IUPAC name of (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The IUPAC name of (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone (CID 160619931) is (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone.
What is the SMILES notation for (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The canonical SMILES for (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is C=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5c(cnn5C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.C[C@@H]1C[C@H]2[C@@H]3CCC4=Cc5nn(C)cc5C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO.
What is the InChIKey of (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
The InChIKey is RGOQAZSMNKWOME-ZDMOKCIXSA-N. The full InChI is InChI=1S/2C24H33FN2O4.C23H31FO4.C22H29FO5/c1-13-7-17-16-6-5-15-8-18-14(11-27(4)26-18)9-21(15,2)23(16,25)19(29)10-22(17,3)24(13,31)20(30)12-28;1-13-7-17-16-6-5-15-8-18-14(11-26-27(18)4)9-21(15,2)23(16,25)19(29)10-22(17,3)24(13,31)20(30)12-28;1-13-7-8-20(3)15(9-13)5-6-16-17-10-14(2)23(28,19(27)12-25)21(17,4)11-18(26)22(16,20)24;1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h2*8,11,13,16-17,19,28-29,31H,5-7,9-10,12H2,1-4H3;7-9,14,16-18,25-26,28H,1,5-6,10-12H2,2-4H3;6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t2*13-,16+,17+,19+,21+,22+,23+,24+;14-,16+,17+,18+,20+,21+,22+,23+;12-,15+,16+,17+,19+,20+,21+,22+/m1111/s1.
What are the key properties of (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone?
(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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone has a molecular weight of 1648.03 g/mol, XLogP of 9.19, 8 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,6,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7,9-trien-17-yl]-2-hydroxyethanone;1-[(1R,2S,13S,14S,16R,17R,18S,20S)-1-fluoro-17,20-dihydroxy-2,7,16,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-hydroxyethanone;1-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-methylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone is sourced from PubChem (CID 160619931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).