[(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane

C31H43N5O7 — CID 142096621

About [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane

[(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane (PubChem CID 142096621) has the molecular formula C31H43N5O7 and a molecular weight of 597.71 g/mol. Its IUPAC name is [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane.

Molecular Properties

• Compound Name: [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane
• PubChem CID: 142096621
• Molecular Formula: C31H43N5O7
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.32
• IUPAC Name: [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane
• SMILES: CC.COc1c(C)ccc([C@H]2C3Cc4c(OC(C)=O)c(C)c5c(c4[C@@H](CNC(=O)[C@H](C)N)N3C[C@@H]3N(C)N32)OCO5)c1O
• InChI: InChI=1S/C29H37N5O7.C2H6/c1-13-7-8-17(24(36)25(13)38-6)23-19-9-18-22(28-27(39-12-40-28)14(2)26(18)41-16(4)35)20(10-31-29(37)15(3)30)33(19)11-21-32(5)34(21)23;1-2/h7-8,15,19-21,23,36H,9-12,30H2,1-6H3,(H,31,37);1-2H3/t15-,19?,20+,21+,23-,32?,34?;/m0./s1
• InChIKey: AKVXKTPYAPWBKW-XFAXKPBWSA-N
• XLogP: 2.67
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane?

The IUPAC name of [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane (CID 142096621) is [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane.

What is the SMILES notation for [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane?

The canonical SMILES for [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane is CC.COc1c(C)ccc([C@H]2C3Cc4c(OC(C)=O)c(C)c5c(c4[C@@H](CNC(=O)[C@H](C)N)N3C[C@@H]3N(C)N32)OCO5)c1O.

What is the InChIKey of [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane?

The InChIKey is AKVXKTPYAPWBKW-XFAXKPBWSA-N. The full InChI is InChI=1S/C29H37N5O7.C2H6/c1-13-7-8-17(24(36)25(13)38-6)23-19-9-18-22(28-27(39-12-40-28)14(2)26(18)41-16(4)35)20(10-31-29(37)15(3)30)33(19)11-21-32(5)34(21)23;1-2/h7-8,15,19-21,23,36H,9-12,30H2,1-6H3,(H,31,37);1-2H3/t15-,19?,20+,21+,23-,32?,34?;/m0./s1.

What are the key properties of [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane?

[(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane has a molecular weight of 597.71 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,7R,10S)-10-[[[(2S)-2-aminopropanoyl]amino]methyl]-4-(2-hydroxy-3-methoxy-4-methylphenyl)-6,17-dimethyl-13,15-dioxa-5,6,9-triazapentacyclo[9.7.0.03,9.05,7.012,16]octadeca-1(18),11,16-trien-18-yl] acetate;ethane is sourced from PubChem (CID 142096621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).