(21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione

C35H32N2O5 — CID 161330047

About (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione

(21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione (PubChem CID 161330047) has the molecular formula C35H32N2O5 and a molecular weight of 560.65 g/mol. Its IUPAC name is (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione.

Molecular Properties

• Compound Name: (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione
• PubChem CID: 161330047
• Molecular Formula: C35H32N2O5
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.23
• IUPAC Name: (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione
• SMILES: COc1c2c3c4c(c5c(c6c(=O)cc(C)c(c7c(C)cc(O)c(c1=O)c73)c64)NC1CCCCC1N5)C=C(C)[C@@H]2C(C)=O
• InChI: InChI=1S/C35H32N2O5/c1-13-10-17-25-28-23(14(2)11-20(39)26(28)33-32(17)36-18-8-6-7-9-19(18)37-33)24-15(3)12-21(40)27-29(24)30(25)31(22(13)16(4)38)35(42-5)34(27)41/h10-12,18-19,22,36-37,40H,6-9H2,1-5H3/t18?,19?,22-/m1/s1
• InChIKey: ZVZWMQLSOCIMKU-OBFZPWGMSA-N
• XLogP: 6.46
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione?

The IUPAC name of (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione (CID 161330047) is (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione.

What is the SMILES notation for (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione?

The canonical SMILES for (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione is COc1c2c3c4c(c5c(c6c(=O)cc(C)c(c7c(C)cc(O)c(c1=O)c73)c64)NC1CCCCC1N5)C=C(C)[C@@H]2C(C)=O.

What is the InChIKey of (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione?

The InChIKey is ZVZWMQLSOCIMKU-OBFZPWGMSA-N. The full InChI is InChI=1S/C35H32N2O5/c1-13-10-17-25-28-23(14(2)11-20(39)26(28)33-32(17)36-18-8-6-7-9-19(18)37-33)24-15(3)12-21(40)27-29(24)30(25)31(22(13)16(4)38)35(42-5)34(27)41/h10-12,18-19,22,36-37,40H,6-9H2,1-5H3/t18?,19?,22-/m1/s1.

What are the key properties of (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione?

(21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione has a molecular weight of 560.65 g/mol, XLogP of 6.46, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (21S)-21-acetyl-26-hydroxy-23-methoxy-4,20,28-trimethyl-9,16-diazaoctacyclo[16.13.0.02,7.03,29.08,17.010,15.022,31.025,30]hentriaconta-1(18),2(7),3(29),4,8(17),19,22,25,27,30-decaene-6,24-dione is sourced from PubChem (CID 161330047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).