14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione

C34H33NO9 — CID 159742190

About 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione

14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione (PubChem CID 159742190) has the molecular formula C34H33NO9 and a molecular weight of 599.64 g/mol. Its IUPAC name is 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione.

Molecular Properties

• Compound Name: 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione
• PubChem CID: 159742190
• Molecular Formula: C34H33NO9
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.22
• IUPAC Name: 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione
• SMILES: COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NCCO)c(CCCO)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54
• InChI: InChI=1S/C34H33NO9/c1-14-9-19-18(5-4-7-36)32(35-6-8-37)26-20(41)10-16(12-38)23-24-17(13-39)11-21(42)27-29(24)30(25(19)28(23)26)31(22(14)15(2)40)34(44-3)33(27)43/h9-11,22,35-39,43H,4-8,12-13H2,1-3H3
• InChIKey: ROWMYKFFYDYZJY-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 173.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione?

The IUPAC name of 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione (CID 159742190) is 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione.

What is the SMILES notation for 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione?

The canonical SMILES for 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione is COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(NCCO)c(CCCO)c6c(c(c1C(C(C)=O)C(C)=C6)c23)c54.

What is the InChIKey of 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione?

The InChIKey is ROWMYKFFYDYZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO9/c1-14-9-19-18(5-4-7-36)32(35-6-8-37)26-20(41)10-16(12-38)23-24-17(13-39)11-21(42)27-29(24)30(25(19)28(23)26)31(22(14)15(2)40)34(44-3)33(27)43/h9-11,22,35-39,43H,4-8,12-13H2,1-3H3.

What are the key properties of 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione?

14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione has a molecular weight of 599.64 g/mol, XLogP of 3.01, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-acetyl-17-hydroxy-9-(2-hydroxyethylamino)-5,21-bis(hydroxymethyl)-10-(3-hydroxypropyl)-16-methoxy-13-methylhexacyclo[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-decaene-7,19-dione is sourced from PubChem (CID 159742190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).