(3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine

C34H54N4O9 — CID 161210552

IUPAC(3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine
SMILESCCC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.CN
InChIInChI=1S/C33H49N3O9.CH5N/c1-11-19(3)26-32(41)44-22(6)28(37)34(8)21(5)31(40)43-23(7)29(38)35(9)27(20(4)12-2)33(42)45-25(30(39)36(26)10)18-24-16-14-13-15-17-24;1-2/h13-17,19-23,25-27H,11-12,18H2,1-10H3;2H2,1H3/t19?,20?,21-,22+,23+,25+,26-,27-;/m0./s1
InChIKeyUWEFAULVNNXJMP-KODXZJDDSA-N
MW662.83 g/mol
LogP2.19
Rot. Bonds6

About (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine

(3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine (PubChem CID 161210552) has the molecular formula C34H54N4O9 and a molecular weight of 662.83 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine
PubChem CID161210552
Molecular FormulaC34H54N4O9
Molecular Weight662.83 g/mol
Exact Mass662.39
IUPAC Name(3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine
SMILESCCC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.CN
InChIInChI=1S/C33H49N3O9.CH5N/c1-11-19(3)26-32(41)44-22(6)28(37)34(8)21(5)31(40)43-23(7)29(38)35(9)27(20(4)12-2)33(42)45-25(30(39)36(26)10)18-24-16-14-13-15-17-24;1-2/h13-17,19-23,25-27H,11-12,18H2,1-10H3;2H2,1H3/t19?,20?,21-,22+,23+,25+,26-,27-;/m0./s1
InChIKeyUWEFAULVNNXJMP-KODXZJDDSA-N
XLogP2.19
TPSA165.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.83
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine?
The IUPAC name of (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine (CID 161210552) is (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine?
The canonical SMILES for (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine is CCC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.CN.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine?
The InChIKey is UWEFAULVNNXJMP-KODXZJDDSA-N. The full InChI is InChI=1S/C33H49N3O9.CH5N/c1-11-19(3)26-32(41)44-22(6)28(37)34(8)21(5)31(40)43-23(7)29(38)35(9)27(20(4)12-2)33(42)45-25(30(39)36(26)10)18-24-16-14-13-15-17-24;1-2/h13-17,19-23,25-27H,11-12,18H2,1-10H3;2H2,1H3/t19?,20?,21-,22+,23+,25+,26-,27-;/m0./s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine?
(3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine has a molecular weight of 662.83 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone;methanamine is sourced from PubChem (CID 161210552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).