(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

C30H41F7N2O3 — CID 53306403

IUPAC(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
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(C(F)(F)F)C(F)(F)F)=N[C@H]5CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H41F7N2O3/c1-15(39(5)6)21-16(40)11-24(3)18-8-7-17-23(2)14-42-22(28(31,29(32,33)34)30(35,36)37)38-19(23)9-10-26(17)13-27(18,26)20(41)12-25(21,24)4/h15-19,21,40H,7-14H2,1-6H3/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27+/m0/s1
InChIKeyLXDBYLCKHFKKMI-XKIIDDORSA-N
MW610.66 g/mol
LogP6.14
Rot. Bonds3

About (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

(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 (PubChem CID 53306403) has the molecular formula C30H41F7N2O3 and a molecular weight of 610.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53306403
Molecular FormulaC30H41F7N2O3
Molecular Weight610.66 g/mol
Exact Mass610.30
IUPAC Name(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
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(C(F)(F)F)C(F)(F)F)=N[C@H]5CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C30H41F7N2O3/c1-15(39(5)6)21-16(40)11-24(3)18-8-7-17-23(2)14-42-22(28(31,29(32,33)34)30(35,36)37)38-19(23)9-10-26(17)13-27(18,26)20(41)12-25(21,24)4/h15-19,21,40H,7-14H2,1-6H3/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27+/m0/s1
InChIKeyLXDBYLCKHFKKMI-XKIIDDORSA-N
XLogP6.14
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 56.14
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-(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 with MolForge

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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-(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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(F)(C(F)(F)F)C(F)(F)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-(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?
The InChIKey is LXDBYLCKHFKKMI-XKIIDDORSA-N. The full InChI is InChI=1S/C30H41F7N2O3/c1-15(39(5)6)21-16(40)11-24(3)18-8-7-17-23(2)14-42-22(28(31,29(32,33)34)30(35,36)37)38-19(23)9-10-26(17)13-27(18,26)20(41)12-25(21,24)4/h15-19,21,40H,7-14H2,1-6H3/t15-,16+,17-,18-,19-,21-,23-,24-,25+,26+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 610.66 g/mol, XLogP of 6.14, 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-(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 is sourced from PubChem (CID 53306403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).