methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate

C38H37NO13 — CID 162094290

About methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate

methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate (PubChem CID 162094290) has the molecular formula C38H37NO13 and a molecular weight of 715.71 g/mol. Its IUPAC name is methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate
• PubChem CID: 162094290
• Molecular Formula: C38H37NO13
• Molecular Weight: 715.71 g/mol
• Exact Mass: 715.23
• IUPAC Name: methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate
• SMILES: COC(=O)C(CO)Cc1c(NC(CO)C(=O)OC)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54
• InChI: InChI=1S/C38H37NO13/c1-14-6-19-20(7-18(12-42)37(48)51-4)34(39-21(13-43)38(49)52-5)28-22(45)8-16(10-40)25-26-17(11-41)9-23(46)29-31(26)32(27(19)30(25)28)33(24(14)15(2)44)36(50-3)35(29)47/h6,8-9,18,21,24,39-43,47H,7,10-13H2,1-5H3
• InChIKey: QZKGMUTUHOYFBO-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 226.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.71
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate?

The IUPAC name of methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate (CID 162094290) is methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate.

What is the SMILES notation for methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate?

The canonical SMILES for methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate is COC(=O)C(CO)Cc1c(NC(CO)C(=O)OC)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(OC)c6c(c(c1C=C(C)C6C(C)=O)c23)c54.

What is the InChIKey of methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate?

The InChIKey is QZKGMUTUHOYFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NO13/c1-14-6-19-20(7-18(12-42)37(48)51-4)34(39-21(13-43)38(49)52-5)28-22(45)8-16(10-40)25-26-17(11-41)9-23(46)29-31(26)32(27(19)30(25)28)33(24(14)15(2)44)36(50-3)35(29)47/h6,8-9,18,21,24,39-43,47H,7,10-13H2,1-5H3.

What are the key properties of methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate?

methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate has a molecular weight of 715.71 g/mol, XLogP of 1.95, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[14-acetyl-17-hydroxy-9-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,12,16,18(23),20-decaenyl]methyl]-3-hydroxypropanoate is sourced from PubChem (CID 162094290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).