(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol

C28H48N2O2 — CID 101280232

IUPAC(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol
SMILESCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C)N(C)[C@H]5CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C28H48N2O2/c1-17(29-6)23-19(31)14-26(5)21-9-8-20-24(3)16-32-18(2)30(7)22(24)10-11-27(20)15-28(21,27)13-12-25(23,26)4/h17-23,29,31H,8-16H2,1-7H3/t17-,18?,19+,20-,21-,22-,23-,24-,25+,26-,27+,28-/m0/s1
InChIKeyYKTMROCWPCFGFP-VOMMVQKPSA-N
MW444.70 g/mol
LogP4.66
Rot. Bonds2

About (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol

(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol (PubChem CID 101280232) has the molecular formula C28H48N2O2 and a molecular weight of 444.70 g/mol. Its IUPAC name is (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol.

Molecular Properties

Compound Name(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol
PubChem CID101280232
Molecular FormulaC28H48N2O2
Molecular Weight444.70 g/mol
Exact Mass444.37
IUPAC Name(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol
SMILESCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C)N(C)[C@H]5CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C28H48N2O2/c1-17(29-6)23-19(31)14-26(5)21-9-8-20-24(3)16-32-18(2)30(7)22(24)10-11-27(20)15-28(21,27)13-12-25(23,26)4/h17-23,29,31H,8-16H2,1-7H3/t17-,18?,19+,20-,21-,22-,23-,24-,25+,26-,27+,28-/m0/s1
InChIKeyYKTMROCWPCFGFP-VOMMVQKPSA-N
XLogP4.66
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol 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)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol?
The IUPAC name of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol (CID 101280232) is (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol.
What is the SMILES notation for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol?
The canonical SMILES for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol is CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C)N(C)[C@H]5CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol?
The InChIKey is YKTMROCWPCFGFP-VOMMVQKPSA-N. The full InChI is InChI=1S/C28H48N2O2/c1-17(29-6)23-19(31)14-26(5)21-9-8-20-24(3)16-32-18(2)30(7)22(24)10-11-27(20)15-28(21,27)13-12-25(23,26)4/h17-23,29,31H,8-16H2,1-7H3/t17-,18?,19+,20-,21-,22-,23-,24-,25+,26-,27+,28-/m0/s1.
What are the key properties of (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol?
(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol has a molecular weight of 444.70 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-6,10,15,18,19-pentamethyl-7-[(1S)-1-(methylamino)ethyl]-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol is sourced from PubChem (CID 101280232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).