(5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one

C30H35N3O4 — CID 70110737

About (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one

(5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one (PubChem CID 70110737) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one.

Molecular Properties

• Compound Name: (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one
• PubChem CID: 70110737
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one
• SMILES: Cn1c2cc3ccccc3cc2c(=O)c2c(NCCN3CCCCC3)cc3c(c21)[C@@H](O)[C@@H](O)C(C)(C)O3
• InChI: InChI=1S/C30H35N3O4/c1-30(2)29(36)28(35)25-23(37-30)17-21(31-11-14-33-12-7-4-8-13-33)24-26(25)32(3)22-16-19-10-6-5-9-18(19)15-20(22)27(24)34/h5-6,9-10,15-17,28-29,31,35-36H,4,7-8,11-14H2,1-3H3/t28-,29-/m1/s1
• InChIKey: LGFMCNYGFLGIDJ-FQLXRVMXSA-N
• XLogP: 4.31
• TPSA: 86.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one?

The IUPAC name of (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one (CID 70110737) is (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one.

What is the SMILES notation for (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one?

The canonical SMILES for (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one is Cn1c2cc3ccccc3cc2c(=O)c2c(NCCN3CCCCC3)cc3c(c21)[C@@H](O)[C@@H](O)C(C)(C)O3.

What is the InChIKey of (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one?

The InChIKey is LGFMCNYGFLGIDJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-30(2)29(36)28(35)25-23(37-30)17-21(31-11-14-33-12-7-4-8-13-33)24-26(25)32(3)22-16-19-10-6-5-9-18(19)15-20(22)27(24)34/h5-6,9-10,15-17,28-29,31,35-36H,4,7-8,11-14H2,1-3H3/t28-,29-/m1/s1.

What are the key properties of (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one?

(5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one has a molecular weight of 501.63 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R)-5,6-dihydroxy-2,7,7-trimethyl-11-(2-piperidin-1-ylethylamino)-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16,18,20-octaen-13-one is sourced from PubChem (CID 70110737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).