(2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

C68H182NO14- — CID 162217924

About (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

(2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (PubChem CID 162217924) has the molecular formula C68H182NO14- and a molecular weight of 1238.20 g/mol. Its IUPAC name is (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

Molecular Properties

• Compound Name: (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• PubChem CID: 162217924
• Molecular Formula: C68H182NO14-
• Molecular Weight: 1238.20 g/mol
• Exact Mass: 1237.36
• IUPAC Name: (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.COC(=O)C[C@@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.C[C@](O)(CC(=O)O)C(=O)[O-]
• InChI: InChI=1S/C29H39NO9.C5H8O5.34CH4/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28;1-5(10,4(8)9)2-3(6)7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3;10H,2H2,1H3,(H,6,7)(H,8,9);34*1H4/p-1/t24-,25-,28+,29+;5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m10................................../s1
• InChIKey: ZTSLIVOCUUGHPP-GYJBYKJTSA-M
• XLogP: 22.17
• TPSA: 221.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.20
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The IUPAC name of (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate (CID 162217924) is (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate.

What is the SMILES notation for (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The canonical SMILES for (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.COC(=O)C[C@@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4.C[C@](O)(CC(=O)O)C(=O)[O-].

What is the InChIKey of (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

The InChIKey is ZTSLIVOCUUGHPP-GYJBYKJTSA-M. The full InChI is InChI=1S/C29H39NO9.C5H8O5.34CH4/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28;1-5(10,4(8)9)2-3(6)7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3;10H,2H2,1H3,(H,6,7)(H,8,9);34*1H4/p-1/t24-,25-,28+,29+;5-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m10................................../s1.

What are the key properties of (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate?

(2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate has a molecular weight of 1238.20 g/mol, XLogP of 22.17, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,4-dihydroxy-2-methyl-4-oxobutanoate;methane;1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2S)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate is sourced from PubChem (CID 162217924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).