[4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate

C35H55N5O7 — CID 163039322

IUPAC[4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate
SMILESC/N=C(\N)NCC1(C(C)O)C#CC2CCCC3(CNC)CC(CCN3)Oc3cc(c(CO)cc3O)CC2C(OC(C)=O)CC(O)CC1
InChIInChI=1S/C35H55N5O7/c1-22(42)34(20-39-33(36)38-4)11-7-24-6-5-10-35(21-37-3)18-28(9-13-40-35)47-32-16-25(26(19-41)15-30(32)45)14-29(24)31(46-23(2)43)17-27(44)8-12-34/h15-16,22,24,27-29,31,37,40-42,44-45H,5-6,8-10,12-14,17-21H2,1-4H3,(H3,36,38,39)
InChIKeyAYSNLXAEUBSSSK-UHFFFAOYSA-N
MW657.85 g/mol
LogP1.31
Rot. Bonds7

About [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate

[4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate (PubChem CID 163039322) has the molecular formula C35H55N5O7 and a molecular weight of 657.85 g/mol. Its IUPAC name is [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate.

Molecular Properties

Compound Name[4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate
PubChem CID163039322
Molecular FormulaC35H55N5O7
Molecular Weight657.85 g/mol
Exact Mass657.41
IUPAC Name[4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate
SMILESC/N=C(\N)NCC1(C(C)O)C#CC2CCCC3(CNC)CC(CCN3)Oc3cc(c(CO)cc3O)CC2C(OC(C)=O)CC(O)CC1
InChIInChI=1S/C35H55N5O7/c1-22(42)34(20-39-33(36)38-4)11-7-24-6-5-10-35(21-37-3)18-28(9-13-40-35)47-32-16-25(26(19-41)15-30(32)45)14-29(24)31(46-23(2)43)17-27(44)8-12-34/h15-16,22,24,27-29,31,37,40-42,44-45H,5-6,8-10,12-14,17-21H2,1-4H3,(H3,36,38,39)
InChIKeyAYSNLXAEUBSSSK-UHFFFAOYSA-N
XLogP1.31
TPSA190.92 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 51.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate?
The IUPAC name of [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate (CID 163039322) is [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate.
What is the SMILES notation for [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate?
The canonical SMILES for [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate is C/N=C(\N)NCC1(C(C)O)C#CC2CCCC3(CNC)CC(CCN3)Oc3cc(c(CO)cc3O)CC2C(OC(C)=O)CC(O)CC1.
What is the InChIKey of [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate?
The InChIKey is AYSNLXAEUBSSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N5O7/c1-22(42)34(20-39-33(36)38-4)11-7-24-6-5-10-35(21-37-3)18-28(9-13-40-35)47-32-16-25(26(19-41)15-30(32)45)14-29(24)31(46-23(2)43)17-27(44)8-12-34/h15-16,22,24,27-29,31,37,40-42,44-45H,5-6,8-10,12-14,17-21H2,1-4H3,(H3,36,38,39).
What are the key properties of [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate?
[4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate has a molecular weight of 657.85 g/mol, XLogP of 1.31, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,12-dihydroxy-15-(1-hydroxyethyl)-6-(hydroxymethyl)-22-(methylaminomethyl)-15-[[(N'-methylcarbamimidoyl)amino]methyl]-2-oxa-23-azatetracyclo[20.3.1.13,7.09,18]heptacosa-3,5,7(27)-trien-16-yn-10-yl] acetate is sourced from PubChem (CID 163039322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).