2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate

C39H40N2O12 — CID 156682823

About 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate

2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate (PubChem CID 156682823) has the molecular formula C39H40N2O12 and a molecular weight of 728.75 g/mol. Its IUPAC name is 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 156682823
• Molecular Formula: C39H40N2O12
• Molecular Weight: 728.75 g/mol
• Exact Mass: 728.26
• IUPAC Name: 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate
• SMILES: COCCOC(=O)C1(Nc2c3c4c5c(c(OC)c(O)c6c(=O)cc(CO)c(c7c(CO)cc(NCC(=O)OCCCO)c(c2=O)c74)c65)CC(C)=C3)CC1
• InChI: InChI=1S/C39H40N2O12/c1-18-11-21-28-29-22(12-18)37(51-3)36(48)31-24(45)14-20(17-44)27(33(29)31)26-19(16-43)13-23(40-15-25(46)52-8-4-7-42)30(32(26)28)35(47)34(21)41-39(5-6-39)38(49)53-10-9-50-2/h11,13-14,40-44,48H,4-10,12,15-17H2,1-3H3
• InChIKey: XYFDLPGNKXIFSS-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 210.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.75
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate (CID 156682823) is 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate is COCCOC(=O)C1(Nc2c3c4c5c(c(OC)c(O)c6c(=O)cc(CO)c(c7c(CO)cc(NCC(=O)OCCCO)c(c2=O)c74)c65)CC(C)=C3)CC1.

What is the InChIKey of 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate?

The InChIKey is XYFDLPGNKXIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O12/c1-18-11-21-28-29-22(12-18)37(51-3)36(48)31-24(45)14-20(17-44)27(33(29)31)26-19(16-43)13-23(40-15-25(46)52-8-4-7-42)30(32(26)28)35(47)34(21)41-39(5-6-39)38(49)53-10-9-50-2/h11,13-14,40-44,48H,4-10,12,15-17H2,1-3H3.

What are the key properties of 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate?

2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate has a molecular weight of 728.75 g/mol, XLogP of 3.03, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 1-[[17-hydroxy-5,21-bis(hydroxymethyl)-7-[[2-(3-hydroxypropoxy)-2-oxoethyl]amino]-16-methoxy-13-methyl-9,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,7,10,12,16,18(23),20-decaenyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 156682823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).