18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

C35H53N8O14+ — CID 91595143

IUPAC18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
SMILES[CH2+]C1NC(=O)C2C(O)CCN2C(=O)C(C(O)CCN)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)C(N)CC1O
InChIInChI=1S/C35H52N8O14/c1-14-23(49)12-19(37)30(52)39-24(15(2)44)34(56)43-13-18(46)11-20(43)31(53)41-26(29(51)28(50)16-3-5-17(45)6-4-16)32(54)40-25(21(47)7-9-36)35(57)42-10-8-22(48)27(42)33(55)38-14/h3-6,14-15,18-29,44,46-51H,1,7-13,36-37H2,2H3,(H4-,38,39,40,41,45,52,53,54,55)/p+1
InChIKeyJVWCGXVDCHMYMH-UHFFFAOYSA-O
MW809.85 g/mol
LogP-7.33
Rot. Bonds7

About 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (PubChem CID 91595143) has the molecular formula C35H53N8O14+ and a molecular weight of 809.85 g/mol. Its IUPAC name is 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

Molecular Properties

Compound Name18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
PubChem CID91595143
Molecular FormulaC35H53N8O14+
Molecular Weight809.85 g/mol
Exact Mass809.37
IUPAC Name18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
SMILES[CH2+]C1NC(=O)C2C(O)CCN2C(=O)C(C(O)CCN)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)C(N)CC1O
InChIInChI=1S/C35H52N8O14/c1-14-23(49)12-19(37)30(52)39-24(15(2)44)34(56)43-13-18(46)11-20(43)31(53)41-26(29(51)28(50)16-3-5-17(45)6-4-16)32(54)40-25(21(47)7-9-36)35(57)42-10-8-22(48)27(42)33(55)38-14/h3-6,14-15,18-29,44,46-51H,1,7-13,36-37H2,2H3,(H4-,38,39,40,41,45,52,53,54,55)/p+1
InChIKeyJVWCGXVDCHMYMH-UHFFFAOYSA-O
XLogP-7.33
TPSA370.90 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.85
LogP ≤ 5-7.33
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?
The IUPAC name of 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (CID 91595143) is 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.
What is the SMILES notation for 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?
The canonical SMILES for 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is [CH2+]C1NC(=O)C2C(O)CCN2C(=O)C(C(O)CCN)NC(=O)C(C(O)C(O)c2ccc(O)cc2)NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)C(N)CC1O.
What is the InChIKey of 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?
The InChIKey is JVWCGXVDCHMYMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H52N8O14/c1-14-23(49)12-19(37)30(52)39-24(15(2)44)34(56)43-13-18(46)11-20(43)31(53)41-26(29(51)28(50)16-3-5-17(45)6-4-16)32(54)40-25(21(47)7-9-36)35(57)42-10-8-22(48)27(42)33(55)38-14/h3-6,14-15,18-29,44,46-51H,1,7-13,36-37H2,2H3,(H4-,38,39,40,41,45,52,53,54,55)/p+1.
What are the key properties of 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?
18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone has a molecular weight of 809.85 g/mol, XLogP of -7.33, 7 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-21-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is sourced from PubChem (CID 91595143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).