[(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate

C25H28F3NO6S — CID 154022581

IUPAC[(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@@]42C=C(OS(=O)(=O)C(F)(F)F)[C@]1(OC)CC2
InChIInChI=1S/C25H28F3NO6S/c1-32-16-6-5-15-11-17-22-7-8-24(33-2,18(12-22)35-36(30,31)25(26,27)28)21-23(22,19(15)20(16)34-21)9-10-29(17)13-14-3-4-14/h5-6,12,14,17,21H,3-4,7-11,13H2,1-2H3/t17-,21-,22-,23+,24-/m1/s1
InChIKeyVZXYUGFCIXQVCN-PBBBXTDZSA-N
MW527.56 g/mol
LogP3.66
Rot. Bonds6

About [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate

[(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate (PubChem CID 154022581) has the molecular formula C25H28F3NO6S and a molecular weight of 527.56 g/mol. Its IUPAC name is [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate
PubChem CID154022581
Molecular FormulaC25H28F3NO6S
Molecular Weight527.56 g/mol
Exact Mass527.16
IUPAC Name[(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate
SMILESCOc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@@]42C=C(OS(=O)(=O)C(F)(F)F)[C@]1(OC)CC2
InChIInChI=1S/C25H28F3NO6S/c1-32-16-6-5-15-11-17-22-7-8-24(33-2,18(12-22)35-36(30,31)25(26,27)28)21-23(22,19(15)20(16)34-21)9-10-29(17)13-14-3-4-14/h5-6,12,14,17,21H,3-4,7-11,13H2,1-2H3/t17-,21-,22-,23+,24-/m1/s1
InChIKeyVZXYUGFCIXQVCN-PBBBXTDZSA-N
XLogP3.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

1-[(1R,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl]ethanone
CID 166880716
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-(2-phenylethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 140868424
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142536970
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxylic acid;hydrochloride
CID 159227860
1-[(1S,5R,13R,14R,15S,18R)-4-(cyclopropylmethyl)-10,14-dimethoxy-12-oxa-4-azaheptacyclo[9.7.1.115,18.01,13.05,18.07,19.014,16]icosa-7(19),8,10,16-tetraen-15-yl]ethanone
CID 166880729
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 59939575
5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
CID 53461497
(1S,2S,6R,14R,15R)-N-benzyl-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-N-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
CID 142537132
(2S)-2-[(1R,2S,6R,14R,15S,20R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.3.2.12,8.01,6.02,14.012,21]henicosa-8(21),9,11,17-tetraen-20-yl]-3,3-dimethylbutan-2-ol
CID 166880769
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141
(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 150484390
(6R,14R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 56947573

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate (CID 154022581) is [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate is COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@@]42C=C(OS(=O)(=O)C(F)(F)F)[C@]1(OC)CC2.
What is the InChIKey of [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate?
The InChIKey is VZXYUGFCIXQVCN-PBBBXTDZSA-N. The full InChI is InChI=1S/C25H28F3NO6S/c1-32-16-6-5-15-11-17-22-7-8-24(33-2,18(12-22)35-36(30,31)25(26,27)28)21-23(22,19(15)20(16)34-21)9-10-29(17)13-14-3-4-14/h5-6,12,14,17,21H,3-4,7-11,13H2,1-2H3/t17-,21-,22-,23+,24-/m1/s1.
What are the key properties of [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate?
[(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate has a molecular weight of 527.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate is sourced from PubChem (CID 154022581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).