(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid

About (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid

(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid (PubChem CID 167549414) has the molecular formula C50H68N6O11S2 and a molecular weight of 993.26 g/mol. Its IUPAC name is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid.

Molecular Properties

Compound Name	(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid
PubChem CID	167549414
Molecular Formula	C50H68N6O11S2
Molecular Weight	993.26 g/mol
Exact Mass	992.44
IUPAC Name	(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid
SMILES	CCCCCC(=O)C[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChI	InChI=1S/C50H68N6O11S2/c1-3-4-6-16-37(58)25-35-29-68-27-33-14-9-15-34(23-33)28-69-30-36(50(66)67)26-42(59)39(24-32-12-7-5-8-13-32)53-45(61)38(19-20-43(51)60)52-47(63)44(31(2)57)54-46(62)40-17-10-21-55(40)49(65)41-18-11-22-56(41)48(35)64/h5,7-9,12-15,23,31,35-36,38-41,44,57H,3-4,6,10-11,16-22,24-30H2,1-2H3,(H2,51,60)(H,52,63)(H,53,61)(H,54,62)(H,66,67)/t31-,35+,36+,38+,39+,40+,41+,44+/m1/s1
InChIKey	CFDYFXIHGSFSSM-WTADEABUSA-N
XLogP	3.31
TPSA	262.68 Å²
H-Bond Donors	6
H-Bond Acceptors	12
Rotatable Bonds	13
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.26
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

The IUPAC name of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid (CID 167549414) is (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid.

What is the SMILES notation for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

The canonical SMILES for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid is CCCCCC(=O)C[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)O)CC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

The InChIKey is CFDYFXIHGSFSSM-WTADEABUSA-N. The full InChI is InChI=1S/C50H68N6O11S2/c1-3-4-6-16-37(58)25-35-29-68-27-33-14-9-15-34(23-33)28-69-30-36(50(66)67)26-42(59)39(24-32-12-7-5-8-13-32)53-45(61)38(19-20-43(51)60)52-47(63)44(31(2)57)54-46(62)40-17-10-21-55(40)49(65)41-18-11-22-56(41)48(35)64/h5,7-9,12-15,23,31,35-36,38-41,44,57H,3-4,6,10-11,16-22,24-30H2,1-2H3,(H2,51,60)(H,52,63)(H,53,61)(H,54,62)(H,66,67)/t31-,35+,36+,38+,39+,40+,41+,44+/m1/s1.

What are the key properties of (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid?

Where does this data come from?

All data for (5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-5-(2-oxoheptyl)-3,31-dithia-7,13,19,22,25-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(36),33(37),34-triene-29-carboxylic acid is sourced from PubChem (CID 167549414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).