[(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate

C28H34N2O4S — CID 102070730

IUPAC[(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](COS(=O)(=O)c4ccc(C)cc4)(C2)[C@H]13
InChIInChI=1S/C28H34N2O4S/c1-4-20-13-19-15-28(17-34-35(31,32)22-8-5-18(2)6-9-22)26-23(11-12-30(16-19)27(20)28)24-14-21(33-3)7-10-25(24)29-26/h5-10,14,19-20,27,29H,4,11-13,15-17H2,1-3H3/t19-,20+,27+,28-/m1/s1
InChIKeyVSIZYZPLOVKRPM-HFDGUFSPSA-N
MW494.66 g/mol
LogP4.80
Rot. Bonds6

About [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate

[(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate (PubChem CID 102070730) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate
PubChem CID102070730
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC Name[(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate
SMILESCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](COS(=O)(=O)c4ccc(C)cc4)(C2)[C@H]13
InChIInChI=1S/C28H34N2O4S/c1-4-20-13-19-15-28(17-34-35(31,32)22-8-5-18(2)6-9-22)26-23(11-12-30(16-19)27(20)28)24-14-21(33-3)7-10-25(24)29-26/h5-10,14,19-20,27,29H,4,11-13,15-17H2,1-3H3/t19-,20+,27+,28-/m1/s1
InChIKeyVSIZYZPLOVKRPM-HFDGUFSPSA-N
XLogP4.80
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

methyl (1S,15S,17S,18R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 51381069
methyl (15S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351504
ethyl (15S)-7-methoxy-17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351527
methyl (1R,15S,17R,18R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 172866502
lithium (1S,15S,17S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 140621004
methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CID 118351502
methyl (1S)-17-ethyl-6,7-dimethoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 166865075
methyl (18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 146165054
[(15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]-methoxymethanol
CID 170182581
1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one
CID 118516640
[17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl]methanol
CID 20642898
12-methoxy-2-methyl-4-(4-methylphenyl)sulfonyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 3803519

Frequently Asked Questions

What is the IUPAC name of [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate (CID 102070730) is [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate is CC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccc(OC)cc45)[C@](COS(=O)(=O)c4ccc(C)cc4)(C2)[C@H]13.
What is the InChIKey of [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VSIZYZPLOVKRPM-HFDGUFSPSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-4-20-13-19-15-28(17-34-35(31,32)22-8-5-18(2)6-9-22)26-23(11-12-30(16-19)27(20)28)24-14-21(33-3)7-10-25(24)29-26/h5-10,14,19-20,27,29H,4,11-13,15-17H2,1-3H3/t19-,20+,27+,28-/m1/s1.
What are the key properties of [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate?
[(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 494.66 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 102070730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).