(12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

C33H40N8O2 — CID 155132076

About (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

(12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (PubChem CID 155132076) has the molecular formula C33H40N8O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.

Molecular Properties

• Compound Name: (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
• PubChem CID: 155132076
• Molecular Formula: C33H40N8O2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.33
• IUPAC Name: (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
• SMILES: CN1CCC2(CC1)CCN(c1ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)[C@@](C)(O)CC/C=C\C5)cc1)CC2
• InChI: InChI=1S/C33H40N8O2/c1-32(43)13-4-3-5-18-40-30(42)26-23-34-31(37-29(26)41(40)28-8-6-7-27(32)36-28)35-24-9-11-25(12-10-24)39-21-16-33(17-22-39)14-19-38(2)20-15-33/h3,5-12,23,43H,4,13-22H2,1-2H3,(H,34,35,37)/b5-3-/t32-/m0/s1
• InChIKey: BHUFHKQBPGIDKP-RFGIXMQASA-N
• XLogP: 4.59
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?

The IUPAC name of (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (CID 155132076) is (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.

What is the SMILES notation for (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?

The canonical SMILES for (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is CN1CCC2(CC1)CCN(c1ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)[C@@](C)(O)CC/C=C\C5)cc1)CC2.

What is the InChIKey of (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?

The InChIKey is BHUFHKQBPGIDKP-RFGIXMQASA-N. The full InChI is InChI=1S/C33H40N8O2/c1-32(43)13-4-3-5-18-40-30(42)26-23-34-31(37-29(26)41(40)28-8-6-7-27(32)36-28)35-24-9-11-25(12-10-24)39-21-16-33(17-22-39)14-19-38(2)20-15-33/h3,5-12,23,43H,4,13-22H2,1-2H3,(H,34,35,37)/b5-3-/t32-/m0/s1.

What are the key properties of (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?

(12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one has a molecular weight of 580.74 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is sourced from PubChem (CID 155132076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).