2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid

About 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid

2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid (PubChem CID 155479604) has the molecular formula C51H71N7O11S2 and a molecular weight of 1022.30 g/mol. Its IUPAC name is 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid.

Molecular Properties

Compound Name	2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid
PubChem CID	155479604
Molecular Formula	C51H71N7O11S2
Molecular Weight	1022.30 g/mol
Exact Mass	1021.47
IUPAC Name	2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid
SMILES	CCCCCC(=O)N[C@H]1CSCc2cc(C)cc(c2)CSC[C@@H](C(=O)C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChI	InChI=1S/C51H71N7O11S2/c1-6-7-9-18-42(60)52-39-29-71-27-35-22-31(4)21-34(23-35)26-70-28-38(45(63)30(2)3)55-46(64)36(24-33-14-10-8-11-15-33)53-47(65)37(25-43(61)62)54-49(67)44(32(5)59)56-48(66)40-16-12-19-57(40)51(69)41-17-13-20-58(41)50(39)68/h8,10-11,14-15,21-23,30,32,36-41,44,59H,6-7,9,12-13,16-20,24-29H2,1-5H3,(H,52,60)(H,53,65)(H,54,67)(H,55,64)(H,56,66)(H,61,62)/t32-,36+,37-,38+,39+,40+,41+,44+/m1/s1
InChIKey	LDIWMDVGRDFZAD-OPOKPBFDSA-N
XLogP	2.78
TPSA	260.72 Å²
H-Bond Donors	7
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.30
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	7
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 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid?

The IUPAC name of 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid (CID 155479604) is 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid.

What is the SMILES notation for 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid?

The canonical SMILES for 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid is CCCCCC(=O)N[C@H]1CSCc2cc(C)cc(c2)CSC[C@@H](C(=O)C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid?

The InChIKey is LDIWMDVGRDFZAD-OPOKPBFDSA-N. The full InChI is InChI=1S/C51H71N7O11S2/c1-6-7-9-18-42(60)52-39-29-71-27-35-22-31(4)21-34(23-35)26-70-28-38(45(63)30(2)3)55-46(64)36(24-33-14-10-8-11-15-33)53-47(65)37(25-43(61)62)54-49(67)44(32(5)59)56-48(66)40-16-12-19-57(40)51(69)41-17-13-20-58(41)50(39)68/h8,10-11,14-15,21-23,30,32,36-41,44,59H,6-7,9,12-13,16-20,24-29H2,1-5H3,(H,52,60)(H,53,65)(H,54,67)(H,55,64)(H,56,66)(H,61,62)/t32-,36+,37-,38+,39+,40+,41+,44+/m1/s1.

What are the key properties of 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid?

Where does this data come from?

All data for 2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid is sourced from PubChem (CID 155479604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).