(12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone

C30H37N7O6S — CID 131917374

About (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone

(12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone (PubChem CID 131917374) has the molecular formula C30H37N7O6S and a molecular weight of 623.74 g/mol. Its IUPAC name is (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone.

Molecular Properties

• Compound Name: (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone
• PubChem CID: 131917374
• Molecular Formula: C30H37N7O6S
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.25
• IUPAC Name: (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone
• SMILES: CSCC[C@@H]1NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
• InChI: InChI=1S/C30H37N7O6S/c1-19(38)26-30(42)33-25(15-20-7-4-3-5-8-20)28(40)31-17-22-18-37(36-35-22)12-13-43-23-10-6-9-21(16-23)27(39)32-24(11-14-44-2)29(41)34-26/h3-10,16,18-19,24-26,38H,11-15,17H2,1-2H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)/t19-,24+,25+,26+/m1/s1
• InChIKey: IUKKCLQYHGYMBI-DCSNJQJVSA-N
• XLogP: 0.43
• TPSA: 176.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone?

The IUPAC name of (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone (CID 131917374) is (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone.

What is the SMILES notation for (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone?

The canonical SMILES for (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone is CSCC[C@@H]1NC(=O)c2cccc(c2)OCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O.

What is the InChIKey of (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone?

The InChIKey is IUKKCLQYHGYMBI-DCSNJQJVSA-N. The full InChI is InChI=1S/C30H37N7O6S/c1-19(38)26-30(42)33-25(15-20-7-4-3-5-8-20)28(40)31-17-22-18-37(36-35-22)12-13-43-23-10-6-9-21(16-23)27(39)32-24(11-14-44-2)29(41)34-26/h3-10,16,18-19,24-26,38H,11-15,17H2,1-2H3,(H,31,40)(H,32,39)(H,33,42)(H,34,41)/t19-,24+,25+,26+/m1/s1.

What are the key properties of (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone?

(12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone has a molecular weight of 623.74 g/mol, XLogP of 0.43, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15S,18S)-12-benzyl-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2-oxa-5,6,7,10,13,16,19-heptazatricyclo[19.3.1.15,8]hexacosa-1(24),6,8(26),21(25),22-pentaene-11,14,17,20-tetrone is sourced from PubChem (CID 131917374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).