[(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate

C41H72N6O6S2 — CID 163133796

IUPAC[(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-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)C1O[C@H]3CCC[C@H]3CCC21
InChIInChI=1S/C41H72N6O6S2/c1-27(48)52-33-12-10-30-20-31(38(51)39-34(30)13-11-29-7-6-9-35(29)53-39)24-47-25-41(23-37(47)50,22-28-14-16-44-36(42)19-28)15-17-45-40(43)46-26-55-54-18-5-3-2-4-8-32(49)21-33/h28-36,38-39,44,49,51H,2-26,42H2,1H3,(H3,43,45,46)/t28?,29-,30?,31?,32-,33-,34?,35-,36?,38?,39?,41-/m0/s1
InChIKeyNIOFNIBJFFDLAR-HIMAESKNSA-N
MW809.20 g/mol
LogP4.90
Rot. Bonds3

About [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate

[(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate (PubChem CID 163133796) has the molecular formula C41H72N6O6S2 and a molecular weight of 809.20 g/mol. Its IUPAC name is [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate.

Molecular Properties

Compound Name[(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate
PubChem CID163133796
Molecular FormulaC41H72N6O6S2
Molecular Weight809.20 g/mol
Exact Mass808.50
IUPAC Name[(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-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)C1O[C@H]3CCC[C@H]3CCC21
InChIInChI=1S/C41H72N6O6S2/c1-27(48)52-33-12-10-30-20-31(38(51)39-34(30)13-11-29-7-6-9-35(29)53-39)24-47-25-41(23-37(47)50,22-28-14-16-44-36(42)19-28)15-17-45-40(43)46-26-55-54-18-5-3-2-4-8-32(49)21-33/h28-36,38-39,44,49,51H,2-26,42H2,1H3,(H3,43,45,46)/t28?,29-,30?,31?,32-,33-,34?,35-,36?,38?,39?,41-/m0/s1
InChIKeyNIOFNIBJFFDLAR-HIMAESKNSA-N
XLogP4.90
TPSA184.76 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.20
LogP ≤ 54.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
The IUPAC name of [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate (CID 163133796) is [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate.
What is the SMILES notation for [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
The canonical SMILES for [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-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)C1O[C@H]3CCC[C@H]3CCC21.
What is the InChIKey of [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
The InChIKey is NIOFNIBJFFDLAR-HIMAESKNSA-N. The full InChI is InChI=1S/C41H72N6O6S2/c1-27(48)52-33-12-10-30-20-31(38(51)39-34(30)13-11-29-7-6-9-35(29)53-39)24-47-25-41(23-37(47)50,22-28-14-16-44-36(42)19-28)15-17-45-40(43)46-26-55-54-18-5-3-2-4-8-32(49)21-33/h28-36,38-39,44,49,51H,2-26,42H2,1H3,(H3,43,45,46)/t28?,29-,30?,31?,32-,33-,34?,35-,36?,38?,39?,41-/m0/s1.
What are the key properties of [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate?
[(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate has a molecular weight of 809.20 g/mol, XLogP of 4.90, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,21S,23S,30S,34S)-10-amino-6-[(2-aminopiperidin-4-yl)methyl]-21,37-dihydroxy-4-oxo-35-oxa-13,14-dithia-3,9,11-triazapentacyclo[24.11.1.13,6.027,36.030,34]nonatriacont-10-en-23-yl] acetate is sourced from PubChem (CID 163133796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).