tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate

C30H34F6N4O6S — CID 166966957

About tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate

tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate (PubChem CID 166966957) has the molecular formula C30H34F6N4O6S and a molecular weight of 692.68 g/mol. Its IUPAC name is tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
• PubChem CID: 166966957
• Molecular Formula: C30H34F6N4O6S
• Molecular Weight: 692.68 g/mol
• Exact Mass: 692.21
• IUPAC Name: tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
• SMILES: C[C@@H]1CCC(CSO)CC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)O1
• InChI: InChI=1S/C30H34F6N4O6S/c1-17-10-11-19(16-47-42)12-13-28(30(34,35)36,43-15-18-8-6-5-7-9-18)25-40-39-24(45-25)22-21(37-26(41)46-27(2,3)4)14-20(29(31,32)33)23(38-22)44-17/h5-9,14,17,19,42H,10-13,15-16H2,1-4H3,(H,37,41)/t17-,19?,28-/m1/s1
• InChIKey: UVFGGSPMPIXWPD-QWHDSUPHSA-N
• XLogP: 8.64
• TPSA: 128.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.68
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?

The IUPAC name of tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate (CID 166966957) is tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?

The canonical SMILES for tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate is C[C@@H]1CCC(CSO)CC[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2NC(=O)OC(C)(C)C)O1.

What is the InChIKey of tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?

The InChIKey is UVFGGSPMPIXWPD-QWHDSUPHSA-N. The full InChI is InChI=1S/C30H34F6N4O6S/c1-17-10-11-19(16-47-42)12-13-28(30(34,35)36,43-15-18-8-6-5-7-9-18)25-40-39-24(45-25)22-21(37-26(41)46-27(2,3)4)14-20(29(31,32)33)23(38-22)44-17/h5-9,14,17,19,42H,10-13,15-16H2,1-4H3,(H,37,41)/t17-,19?,28-/m1/s1.

What are the key properties of tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate?

tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate has a molecular weight of 692.68 g/mol, XLogP of 8.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate is sourced from PubChem (CID 166966957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).