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

C28H23N3O5 — CID 59051798

IUPAC(2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one
SMILESCOC1=C(CO)O[C@@H]2C[C@@]1(OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C28H23N3O5/c1-34-26-19(13-32)36-20-11-28(26,35-2)31-18-10-6-4-8-15(18)21-16-12-29-27(33)23(16)22-14-7-3-5-9-17(14)30(20)24(22)25(21)31/h3-10,20,32H,11-13H2,1-2H3,(H,29,33)/t20-,28+/m1/s1
InChIKeyBORNSRKIOQKELD-NGOKVRLYSA-N
MW481.51 g/mol
LogP4.23
Rot. Bonds3

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

(2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one (PubChem CID 59051798) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one.

Molecular Properties

Compound Name(2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one
PubChem CID59051798
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name(2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one
SMILESCOC1=C(CO)O[C@@H]2C[C@@]1(OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C28H23N3O5/c1-34-26-19(13-32)36-20-11-28(26,35-2)31-18-10-6-4-8-15(18)21-16-12-29-27(33)23(16)22-14-7-3-5-9-17(14)30(20)24(22)25(21)31/h3-10,20,32H,11-13H2,1-2H3,(H,29,33)/t20-,28+/m1/s1
InChIKeyBORNSRKIOQKELD-NGOKVRLYSA-N
XLogP4.23
TPSA86.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one?
The IUPAC name of (2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one (CID 59051798) is (2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one.
What is the SMILES notation for (2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one?
The canonical SMILES for (2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one is COC1=C(CO)O[C@@H]2C[C@@]1(OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of (2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one?
The InChIKey is BORNSRKIOQKELD-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-34-26-19(13-32)36-20-11-28(26,35-2)31-18-10-6-4-8-15(18)21-16-12-29-27(33)23(16)22-14-7-3-5-9-17(14)30(20)24(22)25(21)31/h3-10,20,32H,11-13H2,1-2H3,(H,29,33)/t20-,28+/m1/s1.
What are the key properties of (2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one?
(2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one has a molecular weight of 481.51 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(hydroxymethyl)-5,6-dimethoxy-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-4,8,10,12,14,19,21,23,25,27-decaen-18-one is sourced from PubChem (CID 59051798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).