(1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

C33H41NO4 — CID 163071839

About (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

(1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (PubChem CID 163071839) has the molecular formula C33H41NO4 and a molecular weight of 515.69 g/mol. Its IUPAC name is (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

Molecular Properties

• Compound Name: (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
• PubChem CID: 163071839
• Molecular Formula: C33H41NO4
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.30
• IUPAC Name: (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
• SMILES: C[C@H]1CC[C@@H]2[C@@H](CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@]23[C@H]1CC[C@]1(C)O[C@@H]31
• InChI: InChI=1S/C33H41NO4/c1-22-13-14-28-26(29(35)37-33(28)27(22)15-18-31(2)30(33)38-31)21-34-19-16-25(17-20-34)32(36,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,25-28,30,36H,13-21H2,1-2H3/t22-,26+,27-,28+,30+,31-,33-/m0/s1
• InChIKey: JVOACOFERVOSGC-IBJBJNAFSA-N
• XLogP: 5.16
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?

The IUPAC name of (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (CID 163071839) is (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

What is the SMILES notation for (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?

The canonical SMILES for (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is C[C@H]1CC[C@@H]2[C@@H](CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C(=O)O[C@@]23[C@H]1CC[C@]1(C)O[C@@H]31.

What is the InChIKey of (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?

The InChIKey is JVOACOFERVOSGC-IBJBJNAFSA-N. The full InChI is InChI=1S/C33H41NO4/c1-22-13-14-28-26(29(35)37-33(28)27(22)15-18-31(2)30(33)38-31)21-34-19-16-25(17-20-34)32(36,23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,22,25-28,30,36H,13-21H2,1-2H3/t22-,26+,27-,28+,30+,31-,33-/m0/s1.

What are the key properties of (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?

(1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one has a molecular weight of 515.69 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is sourced from PubChem (CID 163071839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).