9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione

C36H39NO10 — CID 160963970

About 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione

9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione (PubChem CID 160963970) has the molecular formula C36H39NO10 and a molecular weight of 645.70 g/mol. Its IUPAC name is 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione.

Molecular Properties

• Compound Name: 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione
• PubChem CID: 160963970
• Molecular Formula: C36H39NO10
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.26
• IUPAC Name: 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione
• SMILES: COc1c2c3c4c(c(CCCOCCO)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NCCOCCO)c(c1=O)c63)c54)C=C(C)C2
• InChI: InChI=1S/C36H39NO10/c1-18-12-22-21(4-3-8-46-10-6-38)34(43)31-25(42)15-20(17-41)27-26-19(16-40)14-24(37-5-9-47-11-7-39)30-32(26)29(28(22)33(27)31)23(13-18)36(45-2)35(30)44/h12,14-15,37-41,43H,3-11,13,16-17H2,1-2H3
• InChIKey: ZJPGELQECQPYIK-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione?

The IUPAC name of 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione (CID 160963970) is 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione.

What is the SMILES notation for 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione?

The canonical SMILES for 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione is COc1c2c3c4c(c(CCCOCCO)c(O)c5c(=O)cc(CO)c(c6c(CO)cc(NCCOCCO)c(c1=O)c63)c54)C=C(C)C2.

What is the InChIKey of 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione?

The InChIKey is ZJPGELQECQPYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO10/c1-18-12-22-21(4-3-8-46-10-6-38)34(43)31-25(42)15-20(17-41)27-26-19(16-40)14-24(37-5-9-47-11-7-39)30-32(26)29(28(22)33(27)31)23(13-18)36(45-2)35(30)44/h12,14-15,37-41,43H,3-11,13,16-17H2,1-2H3.

What are the key properties of 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione?

9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione has a molecular weight of 645.70 g/mol, XLogP of 2.92, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-19-[2-(2-hydroxyethoxy)ethylamino]-10-[3-(2-hydroxyethoxy)propyl]-5,21-bis(hydroxymethyl)-16-methoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2,4(22),5,8,10,12,15,18,20-decaene-7,17-dione is sourced from PubChem (CID 160963970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).