trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate

C34H41NO5S — CID 118630005

About trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate (PubChem CID 118630005) has the molecular formula C34H41NO5S and a molecular weight of 575.77 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 118630005
• Molecular Formula: C34H41NO5S
• Molecular Weight: 575.77 g/mol
• Exact Mass: 575.27
• IUPAC Name: trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1C[C@@H]1c1ccc(NCc2ccc3c(c2)-c2c(C)cc(OCCCS(=O)(=O)CC)cc2CCC3)cc1
• InChI: InChI=1S/C34H41NO5S/c1-4-39-34(36)32-21-30(32)26-12-14-28(15-13-26)35-22-24-10-11-25-8-6-9-27-20-29(18-23(3)33(27)31(25)19-24)40-16-7-17-41(37,38)5-2/h10-15,18-20,30,32,35H,4-9,16-17,21-22H2,1-3H3/t30-,32+/m1/s1
• InChIKey: ABHWGUXUYUDMDJ-BHYZAODMSA-N
• XLogP: 6.63
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.77
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate (CID 118630005) is trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1ccc(NCc2ccc3c(c2)-c2c(C)cc(OCCCS(=O)(=O)CC)cc2CCC3)cc1.

What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate?

The InChIKey is ABHWGUXUYUDMDJ-BHYZAODMSA-N. The full InChI is InChI=1S/C34H41NO5S/c1-4-39-34(36)32-21-30(32)26-12-14-28(15-13-26)35-22-24-10-11-25-8-6-9-27-20-29(18-23(3)33(27)31(25)19-24)40-16-7-17-41(37,38)5-2/h10-15,18-20,30,32,35H,4-9,16-17,21-22H2,1-3H3/t30-,32+/m1/s1.

What are the key properties of trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate?

trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 575.77 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1S,2S)-2-[4-[[13-(3-ethylsulfonylpropoxy)-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 118630005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).