[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate

C37H66N6O6S2 — CID 163134122

IUPAC[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate
SMILESCC(=O)O[C@H]1CCC2CC(CN3C[C@](CC4CCNC(N)C4)(CCNC(N)=NCSSCCCCCC[C@H](O)C1)CC3=O)C(O)C1OCCCC21
InChIInChI=1S/C37H66N6O6S2/c1-25(44)49-30-10-9-27-18-28(34(47)35-31(27)8-6-15-48-35)22-43-23-37(21-33(43)46,20-26-11-13-40-32(38)17-26)12-14-41-36(39)42-24-51-50-16-5-3-2-4-7-29(45)19-30/h26-32,34-35,40,45,47H,2-24,38H2,1H3,(H3,39,41,42)/t26?,27?,28?,29-,30-,31?,32?,34?,35?,37-/m0/s1
InChIKeySKINFZIOCLHYSQ-NDEHKFGOSA-N
MW755.10 g/mol
LogP3.73
Rot. Bonds3

About [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate

[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate (PubChem CID 163134122) has the molecular formula C37H66N6O6S2 and a molecular weight of 755.10 g/mol. Its IUPAC name is [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate.

Molecular Properties

Compound Name[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate
PubChem CID163134122
Molecular FormulaC37H66N6O6S2
Molecular Weight755.10 g/mol
Exact Mass754.45
IUPAC Name[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate
SMILESCC(=O)O[C@H]1CCC2CC(CN3C[C@](CC4CCNC(N)C4)(CCNC(N)=NCSSCCCCCC[C@H](O)C1)CC3=O)C(O)C1OCCCC21
InChIInChI=1S/C37H66N6O6S2/c1-25(44)49-30-10-9-27-18-28(34(47)35-31(27)8-6-15-48-35)22-43-23-37(21-33(43)46,20-26-11-13-40-32(38)17-26)12-14-41-36(39)42-24-51-50-16-5-3-2-4-7-29(45)19-30/h26-32,34-35,40,45,47H,2-24,38H2,1H3,(H3,39,41,42)/t26?,27?,28?,29-,30-,31?,32?,34?,35?,37-/m0/s1
InChIKeySKINFZIOCLHYSQ-NDEHKFGOSA-N
XLogP3.73
TPSA184.76 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.10
LogP ≤ 53.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate?
The IUPAC name of [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate (CID 163134122) is [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate.
What is the SMILES notation for [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate?
The canonical SMILES for [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate is CC(=O)O[C@H]1CCC2CC(CN3C[C@](CC4CCNC(N)C4)(CCNC(N)=NCSSCCCCCC[C@H](O)C1)CC3=O)C(O)C1OCCCC21.
What is the InChIKey of [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate?
The InChIKey is SKINFZIOCLHYSQ-NDEHKFGOSA-N. The full InChI is InChI=1S/C37H66N6O6S2/c1-25(44)49-30-10-9-27-18-28(34(47)35-31(27)8-6-15-48-35)22-43-23-37(21-33(43)46,20-26-11-13-40-32(38)17-26)12-14-41-36(39)42-24-51-50-16-5-3-2-4-7-29(45)19-30/h26-32,34-35,40,45,47H,2-24,38H2,1H3,(H3,39,41,42)/t26?,27?,28?,29-,30-,31?,32?,34?,35?,37-/m0/s1.
What are the key properties of [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate?
[(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate has a molecular weight of 755.10 g/mol, XLogP of 3.73, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,21S,23S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,33-dihydroxy-4-oxo-31-oxa-13,14-dithia-3,9,11-triazatetracyclo[24.7.1.13,6.027,32]pentatriacont-10-en-23-yl] acetate is sourced from PubChem (CID 163134122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).