(3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol

C20H23NO5 — CID 177457491

IUPAC(3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
SMILESCN1CC[C@]23c4c5c(CO)c6c(c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5)OCOC6
InChIInChI=1S/C20H23NO5/c1-21-5-4-20-13-2-3-15(23)19(20)26-18-16(20)10(6-14(13)21)11(7-22)12-8-24-9-25-17(12)18/h2-3,13-15,19,22-23H,4-9H2,1H3/t13-,14+,15-,19-,20-/m0/s1
InChIKeyGGEXFQXSTXELTH-WYIOCLOVSA-N
MW357.41 g/mol
LogP0.85
Rot. Bonds1

About (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol

(3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol (PubChem CID 177457491) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol.

Molecular Properties

Compound Name(3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
PubChem CID177457491
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name(3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
SMILESCN1CC[C@]23c4c5c(CO)c6c(c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5)OCOC6
InChIInChI=1S/C20H23NO5/c1-21-5-4-20-13-2-3-15(23)19(20)26-18-16(20)10(6-14(13)21)11(7-22)12-8-24-9-25-17(12)18/h2-3,13-15,19,22-23H,4-9H2,1H3/t13-,14+,15-,19-,20-/m0/s1
InChIKeyGGEXFQXSTXELTH-WYIOCLOVSA-N
XLogP0.85
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol with MolForge

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Related Compounds

(3R,7S,8R,11S,12R)-4,21-dimethyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol
CID 10545182
(7S,7aR,12bS)-9-(hydroxymethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 140907911
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
CID 18647916
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
(4R,4aR,7S,7aR,12bS)-9-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxymethoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 150365956
3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid
CID 170336659
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitroso-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 174966445
(4R,4aR,7S,7aR,12bS)-3-methyl-9-(methylamino)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10542105

Frequently Asked Questions

What is the IUPAC name of (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol?
The IUPAC name of (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol (CID 177457491) is (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol.
What is the SMILES notation for (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol?
The canonical SMILES for (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol is CN1CC[C@]23c4c5c(CO)c6c(c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5)OCOC6.
What is the InChIKey of (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol?
The InChIKey is GGEXFQXSTXELTH-WYIOCLOVSA-N. The full InChI is InChI=1S/C20H23NO5/c1-21-5-4-20-13-2-3-15(23)19(20)26-18-16(20)10(6-14(13)21)11(7-22)12-8-24-9-25-17(12)18/h2-3,13-15,19,22-23H,4-9H2,1H3/t13-,14+,15-,19-,20-/m0/s1.
What are the key properties of (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol?
(3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol has a molecular weight of 357.41 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,8R,11S,12R)-21-(hydroxymethyl)-4-methyl-13,16,18-trioxa-4-azahexacyclo[12.7.1.03,8.07,12.07,22.015,20]docosa-1(21),9,14(22),15(20)-tetraen-11-ol is sourced from PubChem (CID 177457491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).