[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

C35H38F3N3O6S — CID 172851388

IUPAC[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESO=C(Cc1ccccn1)N1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OS(=O)(=O)C(F)(F)F)c(OCc5ccccc5)c42)[C@]3(O)CC1
InChIInChI=1S/C35H38F3N3O6S/c36-35(37,38)48(44,45)47-28-12-11-26-20-29-34(43)15-19-40(30(42)21-27-8-4-5-16-39-27)17-13-33(34,14-18-41(29)22-24-9-10-24)31(26)32(28)46-23-25-6-2-1-3-7-25/h1-8,11-12,16,24,29,43H,9-10,13-15,17-23H2/t29-,33+,34-/m1/s1
InChIKeyYCPVRPSHCFSEJQ-IUXHJFJISA-N
MW685.77 g/mol
LogP4.76
Rot. Bonds9

About [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate

[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (PubChem CID 172851388) has the molecular formula C35H38F3N3O6S and a molecular weight of 685.77 g/mol. Its IUPAC name is [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
PubChem CID172851388
Molecular FormulaC35H38F3N3O6S
Molecular Weight685.77 g/mol
Exact Mass685.24
IUPAC Name[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
SMILESO=C(Cc1ccccn1)N1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OS(=O)(=O)C(F)(F)F)c(OCc5ccccc5)c42)[C@]3(O)CC1
InChIInChI=1S/C35H38F3N3O6S/c36-35(37,38)48(44,45)47-28-12-11-26-20-29-34(43)15-19-40(30(42)21-27-8-4-5-16-39-27)17-13-33(34,14-18-41(29)22-24-9-10-24)31(26)32(28)46-23-25-6-2-1-3-7-25/h1-8,11-12,16,24,29,43H,9-10,13-15,17-23H2/t29-,33+,34-/m1/s1
InChIKeyYCPVRPSHCFSEJQ-IUXHJFJISA-N
XLogP4.76
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.77
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

1-[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-4-isocyano-3-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-pyridin-2-ylethanone
CID 167423447
1-[(1R,9R,10S)-5-chloro-18-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-trien-13-yl]-2-pyridin-2-ylethanone
CID 172758871
(1S,5R,13R,18S)-4-(cyclopropylmethyl)-18-hydroxy-15-(2-pyridin-2-ylacetyl)-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-triene-10-carboxamide
CID 156801207
(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one
CID 172767570
tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate
CID 172783349
1-[(1S,5R,13R,18S)-9-bromo-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7,9,11(19)-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801206
1-[(1S,5R,13R,18S)-4-benzyl-10,18-dihydroxy-12-oxa-4,15-diazapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-15-yl]-2-pyridin-2-ylethanone
CID 156801189
(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59129729
(1S,9R,10S)-18-(cyclopropylmethyl)-4-methoxy-13-(2-pyridin-2-ylethyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-10-ol
CID 172833432
2-[5-[2-[[17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-2-oxoethyl]naphthalen-1-yl]acetic acid
CID 146299351
(4R,4aS,7S,7aS,12bS)-3-(cyclopropylmethyl)-7-[(4-methylphenyl)sulfonylmethyl]-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68805369
1-[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830102

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate (CID 172851388) is [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is O=C(Cc1ccccn1)N1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(OS(=O)(=O)C(F)(F)F)c(OCc5ccccc5)c42)[C@]3(O)CC1.
What is the InChIKey of [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
The InChIKey is YCPVRPSHCFSEJQ-IUXHJFJISA-N. The full InChI is InChI=1S/C35H38F3N3O6S/c36-35(37,38)48(44,45)47-28-12-11-26-20-29-34(43)15-19-40(30(42)21-27-8-4-5-16-39-27)17-13-33(34,14-18-41(29)22-24-9-10-24)31(26)32(28)46-23-25-6-2-1-3-7-25/h1-8,11-12,16,24,29,43H,9-10,13-15,17-23H2/t29-,33+,34-/m1/s1.
What are the key properties of [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate?
[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate has a molecular weight of 685.77 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 172851388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).