(1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol

C30H45FO4S — CID 170249204

IUPAC(1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
SMILESC[C@H](C(C[C@@H](C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC4(C)[C@](O)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H45FO4S/c1-19(32)17-26(36(34,35)21-9-7-6-8-10-21)20(2)23-11-12-24-22-18-29(5)28(4,15-16-30(29,31)33)25(22)13-14-27(23,24)3/h6-10,19-20,22-26,32-33H,11-18H2,1-5H3/t19-,20+,22+,23-,24+,25+,26?,27-,28-,29?,30+/m1/s1
InChIKeyWFGOFGOVQHFCFP-ZLSPBGEESA-N
MW520.75 g/mol
LogP6.16
Rot. Bonds6

About (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol

(1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol (PubChem CID 170249204) has the molecular formula C30H45FO4S and a molecular weight of 520.75 g/mol. Its IUPAC name is (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol.

Molecular Properties

Compound Name(1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
PubChem CID170249204
Molecular FormulaC30H45FO4S
Molecular Weight520.75 g/mol
Exact Mass520.30
IUPAC Name(1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol
SMILESC[C@H](C(C[C@@H](C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC4(C)[C@](O)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H45FO4S/c1-19(32)17-26(36(34,35)21-9-7-6-8-10-21)20(2)23-11-12-24-22-18-29(5)28(4,15-16-30(29,31)33)25(22)13-14-27(23,24)3/h6-10,19-20,22-26,32-33H,11-18H2,1-5H3/t19-,20+,22+,23-,24+,25+,26?,27-,28-,29?,30+/m1/s1
InChIKeyWFGOFGOVQHFCFP-ZLSPBGEESA-N
XLogP6.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol?
The IUPAC name of (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol (CID 170249204) is (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol.
What is the SMILES notation for (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol?
The canonical SMILES for (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol is C[C@H](C(C[C@@H](C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC4(C)[C@](O)(F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol?
The InChIKey is WFGOFGOVQHFCFP-ZLSPBGEESA-N. The full InChI is InChI=1S/C30H45FO4S/c1-19(32)17-26(36(34,35)21-9-7-6-8-10-21)20(2)23-11-12-24-22-18-29(5)28(4,15-16-30(29,31)33)25(22)13-14-27(23,24)3/h6-10,19-20,22-26,32-33H,11-18H2,1-5H3/t19-,20+,22+,23-,24+,25+,26?,27-,28-,29?,30+/m1/s1.
What are the key properties of (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol?
(1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol has a molecular weight of 520.75 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,9S,10R,13R)-5-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-2-yl]-13-fluoro-6,10,14-trimethyltetracyclo[7.6.0.02,6.010,14]pentadecan-13-ol is sourced from PubChem (CID 170249204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).