(2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid

C34H37NO11 — CID 129183591

About (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid

(2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 129183591) has the molecular formula C34H37NO11 and a molecular weight of 635.67 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid
• PubChem CID: 129183591
• Molecular Formula: C34H37NO11
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.24
• IUPAC Name: (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](OC(=O)CCNC(=O)C[C@H](O)C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314
• InChI: InChI=1S/C34H37NO11/c1-18-10-13-33-27-20-8-9-23(43-2)29(27)46-30(33)24(11-14-34(33,42)21(18)16-20)44-32(41)28(19-6-4-3-5-7-19)45-26(38)12-15-35-25(37)17-22(36)31(39)40/h3-9,11,18,21-22,28,30,36,42H,10,12-17H2,1-2H3,(H,35,37)(H,39,40)/t18?,21-,22-,28+,30-,33-,34+/m0/s1
• InChIKey: ITJRVPMNUYCWMS-WSZJRSJNSA-N
• XLogP: 2.48
• TPSA: 177.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid (CID 129183591) is (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](OC(=O)CCNC(=O)C[C@H](O)C(=O)O)c4ccccc4)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314.

What is the InChIKey of (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid?

The InChIKey is ITJRVPMNUYCWMS-WSZJRSJNSA-N. The full InChI is InChI=1S/C34H37NO11/c1-18-10-13-33-27-20-8-9-23(43-2)29(27)46-30(33)24(11-14-34(33,42)21(18)16-20)44-32(41)28(19-6-4-3-5-7-19)45-26(38)12-15-35-25(37)17-22(36)31(39)40/h3-9,11,18,21-22,28,30,36,42H,10,12-17H2,1-2H3,(H,35,37)(H,39,40)/t18?,21-,22-,28+,30-,33-,34+/m0/s1.

What are the key properties of (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid?

(2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 635.67 g/mol, XLogP of 2.48, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-4-[[3-[(1R)-2-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129183591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).