(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

C30H47FN2O3 — CID 53306402

IUPAC(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(C)(C)F)=N[C@H]5CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H47FN2O3/c1-17(33(7)8)23-18(34)13-27(5)20-10-9-19-26(4)16-36-24(25(2,3)31)32-21(26)11-12-29(19)15-30(20,29)22(35)14-28(23,27)6/h17-21,23,34H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,23-,26-,27-,28+,29+,30+/m0/s1
InChIKeyIIOIREJLGHVBEW-GIXSHYMKSA-N
MW502.72 g/mol
LogP5.05
Rot. Bonds3

About (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one

(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (PubChem CID 53306402) has the molecular formula C30H47FN2O3 and a molecular weight of 502.72 g/mol. Its IUPAC name is (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.

Molecular Properties

Compound Name(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
PubChem CID53306402
Molecular FormulaC30H47FN2O3
Molecular Weight502.72 g/mol
Exact Mass502.36
IUPAC Name(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(C)(C)F)=N[C@H]5CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H47FN2O3/c1-17(33(7)8)23-18(34)13-27(5)20-10-9-19-26(4)16-36-24(25(2,3)31)32-21(26)11-12-29(19)15-30(20,29)22(35)14-28(23,27)6/h17-21,23,34H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,23-,26-,27-,28+,29+,30+/m0/s1
InChIKeyIIOIREJLGHVBEW-GIXSHYMKSA-N
XLogP5.05
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one with MolForge

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Related Compounds

(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 54580389
(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 54582406
(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-thia-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 54586227
(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 54582404
(1R,3R,6R,7S,8R,10S,11S,14R,15R,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15,17-tetramethyl-18-propan-2-yl-17,19-diazahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 54587284
(1R,3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 54587283
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-(trifluoromethyl)-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 53306234
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 53306403
[(3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-4-oxo-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-8-yl] 2,2-dimethylpropanoate
CID 68043637
(3R,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-18-propan-2-yl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 68043638
(3R,6R,7S,8R,10S,11S,14R,15S,20S)-18-[(2S)-butan-2-yl]-7-[(1S)-1-(dimethylamino)ethyl]-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one
CID 68043640
(1R,6S,7S,8R,11S,12S,14R,15S,16R)-6-amino-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-18-one
CID 68043652

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The IUPAC name of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one (CID 53306402) is (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one.
What is the SMILES notation for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The canonical SMILES for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(C)(C)F)=N[C@H]5CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C.
What is the InChIKey of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
The InChIKey is IIOIREJLGHVBEW-GIXSHYMKSA-N. The full InChI is InChI=1S/C30H47FN2O3/c1-17(33(7)8)23-18(34)13-27(5)20-10-9-19-26(4)16-36-24(25(2,3)31)32-21(26)11-12-29(19)15-30(20,29)22(35)14-28(23,27)6/h17-21,23,34H,9-16H2,1-8H3/t17-,18+,19-,20-,21-,23-,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one?
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one has a molecular weight of 502.72 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-18-(2-fluoropropan-2-yl)-8-hydroxy-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docos-18-en-4-one is sourced from PubChem (CID 53306402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).