(14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone

C32H41N7O6S — CID 135103075

About (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone

(14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone (PubChem CID 135103075) has the molecular formula C32H41N7O6S and a molecular weight of 651.79 g/mol. Its IUPAC name is (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone.

Molecular Properties

• Compound Name: (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone
• PubChem CID: 135103075
• Molecular Formula: C32H41N7O6S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.28
• IUPAC Name: (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone
• SMILES: CSCC[C@@H]1NC(=O)c2ccc(C)cc2OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C32H41N7O6S/c1-20-10-11-24-27(16-20)45-14-7-13-39-19-23(37-38-39)18-33-30(42)26(17-22-8-5-4-6-9-22)35-32(44)28(21(2)40)36-31(43)25(12-15-46-3)34-29(24)41/h4-6,8-11,16,19,21,25-26,28,40H,7,12-15,17-18H2,1-3H3,(H,33,42)(H,34,41)(H,35,44)(H,36,43)/t21-,25+,26-,28+/m1/s1
• InChIKey: VIZWHSAZPHSEOM-DQFIBICCSA-N
• XLogP: 1.13
• TPSA: 176.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone?

The IUPAC name of (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone (CID 135103075) is (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone.

What is the SMILES notation for (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone?

The canonical SMILES for (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone is CSCC[C@@H]1NC(=O)c2ccc(C)cc2OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone?

The InChIKey is VIZWHSAZPHSEOM-DQFIBICCSA-N. The full InChI is InChI=1S/C32H41N7O6S/c1-20-10-11-24-27(16-20)45-14-7-13-39-19-23(37-38-39)18-33-30(42)26(17-22-8-5-4-6-9-22)35-32(44)28(21(2)40)36-31(43)25(12-15-46-3)34-29(24)41/h4-6,8-11,16,19,21,25-26,28,40H,7,12-15,17-18H2,1-3H3,(H,33,42)(H,34,41)(H,35,44)(H,36,43)/t21-,25+,26-,28+/m1/s1.

What are the key properties of (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone?

(14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone has a molecular weight of 651.79 g/mol, XLogP of 1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (14S,17S,20R)-20-benzyl-17-[(1R)-1-hydroxyethyl]-8-methyl-14-(2-methylsulfanylethyl)-5-oxa-1,13,16,19,22,25,26-heptazatricyclo[22.2.1.06,11]heptacosa-6(11),7,9,24(27),25-pentaene-12,15,18,21-tetrone is sourced from PubChem (CID 135103075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).