[(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate

C33H59NO3 — CID 10929382

About [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate

[(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate (PubChem CID 10929382) has the molecular formula C33H59NO3 and a molecular weight of 517.84 g/mol. Its IUPAC name is [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate.

Molecular Properties

• Compound Name: [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate
• PubChem CID: 10929382
• Molecular Formula: C33H59NO3
• Molecular Weight: 517.84 g/mol
• Exact Mass: 517.45
• IUPAC Name: [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate
• SMILES: C=C[C@@]1(C)CC[C@@H]2[C@](C)(CCC3C(C)(C)[C@H](OC(=O)NCCCCCCCCCCCC)CC[C@]32C)O1
• InChI: InChI=1S/C33H59NO3/c1-8-10-11-12-13-14-15-16-17-18-25-34-29(35)36-28-21-23-32(6)26(30(28,3)4)20-24-33(7)27(32)19-22-31(5,9-2)37-33/h9,26-28H,2,8,10-25H2,1,3-7H3,(H,34,35)/t26?,27-,28+,31-,32+,33-/m0/s1
• InChIKey: VRRUOZACSHCIPT-YOUHSHKASA-N
• XLogP: 9.37
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.84
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate?

The IUPAC name of [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate (CID 10929382) is [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate.

What is the SMILES notation for [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate?

The canonical SMILES for [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate is C=C[C@@]1(C)CC[C@@H]2[C@](C)(CCC3C(C)(C)[C@H](OC(=O)NCCCCCCCCCCCC)CC[C@]32C)O1.

What is the InChIKey of [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate?

The InChIKey is VRRUOZACSHCIPT-YOUHSHKASA-N. The full InChI is InChI=1S/C33H59NO3/c1-8-10-11-12-13-14-15-16-17-18-25-34-29(35)36-28-21-23-32(6)26(30(28,3)4)20-24-33(7)27(32)19-22-31(5,9-2)37-33/h9,26-28H,2,8,10-25H2,1,3-7H3,(H,34,35)/t26?,27-,28+,31-,32+,33-/m0/s1.

What are the key properties of [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate?

[(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate has a molecular weight of 517.84 g/mol, XLogP of 9.37, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] N-dodecylcarbamate is sourced from PubChem (CID 10929382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).