(4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene

C48H60N6O6 — CID 24795348

IUPAC(4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene
SMILESCOc1cc2c(OC)cc1/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(OC)c(cc1OC)/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(OC)c(cc1OC)/C=N/[C@H]1CCCC[C@@H]1/N=C/2
InChIInChI=1S/C48H60N6O6/c1-55-43-19-32-26-50-39-15-9-10-16-40(39)52-28-34-22-48(60-6)36(24-47(34)59-5)30-54-42-18-12-11-17-41(42)53-29-35-23-45(57-3)33(21-46(35)58-4)27-51-38-14-8-7-13-37(38)49-25-31(43)20-44(32)56-2/h19-30,37-42H,7-18H2,1-6H3/b49-25+,50-26+,51-27+,52-28+,53-29+,54-30+/t37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyXNQXKQQWKNXIAW-XLTPIJENSA-N
MW817.04 g/mol
LogP8.60
Rot. Bonds6

About (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene

(4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene (PubChem CID 24795348) has the molecular formula C48H60N6O6 and a molecular weight of 817.04 g/mol. Its IUPAC name is (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene.

Molecular Properties

Compound Name(4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene
PubChem CID24795348
Molecular FormulaC48H60N6O6
Molecular Weight817.04 g/mol
Exact Mass816.46
IUPAC Name(4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene
SMILESCOc1cc2c(OC)cc1/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(OC)c(cc1OC)/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(OC)c(cc1OC)/C=N/[C@H]1CCCC[C@@H]1/N=C/2
InChIInChI=1S/C48H60N6O6/c1-55-43-19-32-26-50-39-15-9-10-16-40(39)52-28-34-22-48(60-6)36(24-47(34)59-5)30-54-42-18-12-11-17-41(42)53-29-35-23-45(57-3)33(21-46(35)58-4)27-51-38-14-8-7-13-37(38)49-25-31(43)20-44(32)56-2/h19-30,37-42H,7-18H2,1-6H3/b49-25+,50-26+,51-27+,52-28+,53-29+,54-30+/t37-,38-,39-,40-,41-,42-/m0/s1
InChIKeyXNQXKQQWKNXIAW-XLTPIJENSA-N
XLogP8.60
TPSA129.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.04
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene?
The IUPAC name of (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene (CID 24795348) is (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene.
What is the SMILES notation for (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene?
The canonical SMILES for (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene is COc1cc2c(OC)cc1/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(OC)c(cc1OC)/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(OC)c(cc1OC)/C=N/[C@H]1CCCC[C@@H]1/N=C/2.
What is the InChIKey of (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene?
The InChIKey is XNQXKQQWKNXIAW-XLTPIJENSA-N. The full InChI is InChI=1S/C48H60N6O6/c1-55-43-19-32-26-50-39-15-9-10-16-40(39)52-28-34-22-48(60-6)36(24-47(34)59-5)30-54-42-18-12-11-17-41(42)53-29-35-23-45(57-3)33(21-46(35)58-4)27-51-38-14-8-7-13-37(38)49-25-31(43)20-44(32)56-2/h19-30,37-42H,7-18H2,1-6H3/b49-25+,50-26+,51-27+,52-28+,53-29+,54-30+/t37-,38-,39-,40-,41-,42-/m0/s1.
What are the key properties of (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene?
(4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene has a molecular weight of 817.04 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S,18S,23S,32S,37S)-13,27,41,43,45,47-hexamethoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(42),2,10,12(48),13,15(47),16,24,26,28,30,38,40,43,45-pentadecaene is sourced from PubChem (CID 24795348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).