[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate

C29H35NO10 — CID 129183913

About [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate

[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate (PubChem CID 129183913) has the molecular formula C29H35NO10 and a molecular weight of 557.60 g/mol. Its IUPAC name is [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate.

Molecular Properties

• Compound Name: [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate
• PubChem CID: 129183913
• Molecular Formula: C29H35NO10
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.23
• IUPAC Name: [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCNC(=O)[C@H](C)OC(C)=O)=CC[C@@]4(O)[C@H](CCC[C@]314)C2
• InChI: InChI=1S/C29H35NO10/c1-15(37-17(3)31)26(33)30-13-10-22(32)38-16(2)27(34)39-21-9-12-29(35)19-6-5-11-28(29)23-18(14-19)7-8-20(36-4)24(23)40-25(21)28/h7-9,15-16,19,25,35H,5-6,10-14H2,1-4H3,(H,30,33)/t15-,16-,19+,25-,28-,29+/m0/s1
• InChIKey: GMZJNQQCLCTFAP-PZUDIECSSA-N
• XLogP: 2.00
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate?

The IUPAC name of [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate (CID 129183913) is [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate.

What is the SMILES notation for [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate?

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

What is the InChIKey of [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate?

The InChIKey is GMZJNQQCLCTFAP-PZUDIECSSA-N. The full InChI is InChI=1S/C29H35NO10/c1-15(37-17(3)31)26(33)30-13-10-22(32)38-16(2)27(34)39-21-9-12-29(35)19-6-5-11-28(29)23-18(14-19)7-8-20(36-4)24(23)40-25(21)28/h7-9,15-16,19,25,35H,5-6,10-14H2,1-4H3,(H,30,33)/t15-,16-,19+,25-,28-,29+/m0/s1.

What are the key properties of [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate?

[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate has a molecular weight of 557.60 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-acetyloxypropanoyl]amino]propanoyloxy]propanoate is sourced from PubChem (CID 129183913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).