(3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol

C28H47FO2 — CID 175633623

IUPAC(3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol
SMILESCC(C)CCCC(C)(F)C1CCC2C3C[C@@H]4CC5(C[C@@H](O)CC[C@]5(C)C3CC[C@@]21C)O4
InChIInChI=1S/C28H47FO2/c1-18(2)7-6-12-27(5,29)24-9-8-22-21-15-20-17-28(31-20)16-19(30)10-14-26(28,4)23(21)11-13-25(22,24)3/h18-24,30H,6-17H2,1-5H3/t19-,20+,21?,22?,23?,24?,25-,26+,27?,28?/m0/s1
InChIKeyGDGIYFNZUPTSID-PULRWBIQSA-N
MW434.68 g/mol
LogP7.08
Rot. Bonds5

About (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol

(3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol (PubChem CID 175633623) has the molecular formula C28H47FO2 and a molecular weight of 434.68 g/mol. Its IUPAC name is (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol.

Molecular Properties

Compound Name(3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol
PubChem CID175633623
Molecular FormulaC28H47FO2
Molecular Weight434.68 g/mol
Exact Mass434.36
IUPAC Name(3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol
SMILESCC(C)CCCC(C)(F)C1CCC2C3C[C@@H]4CC5(C[C@@H](O)CC[C@]5(C)C3CC[C@@]21C)O4
InChIInChI=1S/C28H47FO2/c1-18(2)7-6-12-27(5,29)24-9-8-22-21-15-20-17-28(31-20)16-19(30)10-14-26(28,4)23(21)11-13-25(22,24)3/h18-24,30H,6-17H2,1-5H3/t19-,20+,21?,22?,23?,24?,25-,26+,27?,28?/m0/s1
InChIKeyGDGIYFNZUPTSID-PULRWBIQSA-N
XLogP7.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.68
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol with MolForge

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Related Compounds

(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303
(1S,2R,5S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 6453234
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841
2,16-dimethyl-15-[6,7,7,7-tetrafluoro-6-(trifluoromethyl)heptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 76729873
(1S,2R,5S,11S,12S,15R,16R)-7-hydroperoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxatetracyclo[9.7.0.02,7.012,16]octadecane-5,9-diol
CID 101207209
(3S,5S,6S,10R,13S)-6-(1-hydroxyethoxy)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 143814584
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol;piperidine
CID 131715040
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860

Frequently Asked Questions

What is the IUPAC name of (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol?
The IUPAC name of (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol (CID 175633623) is (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol.
What is the SMILES notation for (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol?
The canonical SMILES for (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol is CC(C)CCCC(C)(F)C1CCC2C3C[C@@H]4CC5(C[C@@H](O)CC[C@]5(C)C3CC[C@@]21C)O4.
What is the InChIKey of (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol?
The InChIKey is GDGIYFNZUPTSID-PULRWBIQSA-N. The full InChI is InChI=1S/C28H47FO2/c1-18(2)7-6-12-27(5,29)24-9-8-22-21-15-20-17-28(31-20)16-19(30)10-14-26(28,4)23(21)11-13-25(22,24)3/h18-24,30H,6-17H2,1-5H3/t19-,20+,21?,22?,23?,24?,25-,26+,27?,28?/m0/s1.
What are the key properties of (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol?
(3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol has a molecular weight of 434.68 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,10S,17R)-11-(2-fluoro-6-methylheptan-2-yl)-6,10-dimethyl-18-oxapentacyclo[15.1.1.01,6.07,15.010,14]nonadecan-3-ol is sourced from PubChem (CID 175633623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).