(2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol

C27H25N3O5 — CID 143292260

IUPAC(2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)NC4
InChIInChI=1S/C27H25N3O5/c1-27-24(34-2)22(31)23(32)26(35-27)29-15-9-5-3-7-12(15)18-19-14(11-28-25(19)33)17-13-8-4-6-10-16(13)30(27)21(17)20(18)29/h3-10,22-26,28,31-33H,11H2,1-2H3/t22-,23+,24+,25?,26+,27-/m0/s1
InChIKeyNBCCTXWEMAUMLC-IMQMHQCOSA-N
MW471.51 g/mol
LogP2.95
Rot. Bonds1

About (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol

(2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol (PubChem CID 143292260) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol
PubChem CID143292260
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)NC4
InChIInChI=1S/C27H25N3O5/c1-27-24(34-2)22(31)23(32)26(35-27)29-15-9-5-3-7-12(15)18-19-14(11-28-25(19)33)17-13-8-4-6-10-16(13)30(27)21(17)20(18)29/h3-10,22-26,28,31-33H,11H2,1-2H3/t22-,23+,24+,25?,26+,27-/m0/s1
InChIKeyNBCCTXWEMAUMLC-IMQMHQCOSA-N
XLogP2.95
TPSA101.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol (CID 143292260) is (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)NC4.
What is the InChIKey of (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol?
The InChIKey is NBCCTXWEMAUMLC-IMQMHQCOSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-27-24(34-2)22(31)23(32)26(35-27)29-15-9-5-3-7-12(15)18-19-14(11-28-25(19)33)17-13-8-4-6-10-16(13)30(27)21(17)20(18)29/h3-10,22-26,28,31-33H,11H2,1-2H3/t22-,23+,24+,25?,26+,27-/m0/s1.
What are the key properties of (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol?
(2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol has a molecular weight of 471.51 g/mol, XLogP of 2.95, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-5-methoxy-6-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-3,4,18-triol is sourced from PubChem (CID 143292260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).