(1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol

C32H47N5O5 — CID 155543246

IUPAC(1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol
SMILESNCCCCN1CCCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIInChI=1S/C32H47N5O5/c33-15-5-7-17-36-16-6-1-2-8-19-40-23-26-20-37(35-34-26)21-29-30(38)31(39)32(28(42-29)14-18-36)41-22-25-12-9-11-24-10-3-4-13-27(24)25/h3-4,9-13,20,28-32,38-39H,1-2,5-8,14-19,21-23,33H2/t28-,29-,30+,31+,32+/m1/s1
InChIKeyLEKCILPGRAKRAQ-KQLGDFJMSA-N
MW581.76 g/mol
LogP3.03
Rot. Bonds7

About (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol

(1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol (PubChem CID 155543246) has the molecular formula C32H47N5O5 and a molecular weight of 581.76 g/mol. Its IUPAC name is (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol.

Molecular Properties

Compound Name(1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol
PubChem CID155543246
Molecular FormulaC32H47N5O5
Molecular Weight581.76 g/mol
Exact Mass581.36
IUPAC Name(1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol
SMILESNCCCCN1CCCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIInChI=1S/C32H47N5O5/c33-15-5-7-17-36-16-6-1-2-8-19-40-23-26-20-37(35-34-26)21-29-30(38)31(39)32(28(42-29)14-18-36)41-22-25-12-9-11-24-10-3-4-13-27(24)25/h3-4,9-13,20,28-32,38-39H,1-2,5-8,14-19,21-23,33H2/t28-,29-,30+,31+,32+/m1/s1
InChIKeyLEKCILPGRAKRAQ-KQLGDFJMSA-N
XLogP3.03
TPSA128.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.76
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol?
The IUPAC name of (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol (CID 155543246) is (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol.
What is the SMILES notation for (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol?
The canonical SMILES for (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol is NCCCCN1CCCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol?
The InChIKey is LEKCILPGRAKRAQ-KQLGDFJMSA-N. The full InChI is InChI=1S/C32H47N5O5/c33-15-5-7-17-36-16-6-1-2-8-19-40-23-26-20-37(35-34-26)21-29-30(38)31(39)32(28(42-29)14-18-36)41-22-25-12-9-11-24-10-3-4-13-27(24)25/h3-4,9-13,20,28-32,38-39H,1-2,5-8,14-19,21-23,33H2/t28-,29-,30+,31+,32+/m1/s1.
What are the key properties of (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol?
(1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol has a molecular weight of 581.76 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,18R,19R,20S,21R)-15-(4-aminobutyl)-19-(naphthalen-1-ylmethoxy)-8,22-dioxa-3,4,5,15-tetrazatricyclo[16.3.1.13,6]tricosa-4,6(23)-diene-20,21-diol is sourced from PubChem (CID 155543246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).